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Home> Encyclopedia >   /  Inorganic Chemicals  /  Organic Intermediates  /  Other Chemicals  /  Pharmaceuticals and Biochemicals  /  Pharmaceuticals and Biochemicals
98319-26-7 structure

Finasteride

Iupac Name:(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CAS No.:98319-26-7
Molecular Weight:372.553
Molecular Formula:C23H36N2O2 (isomer)
1. Names and Identifiers
1.1 Synonyms

(17beta-(n-tert-butylcarbamoyl)-4-aza-5alpha-androst-1-en-3-one (1s,2r,7r,10s,11s,14s,15s)-n-tert-butyl-2,15-dimethyl-5-oxo-6-azatetracyclo[8.7.0.0 (1s,3as,3bs,5ar,9ar,9bs,11as)-n-isobutyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide (1s,3as,3bs,5ar,9ar,9bs,11as)-n-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide (4ar,4bs,6as,7s,9as,9bs,11ar)-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1h-indeno[5,4-f]quinoline-7-carboxylic acid tert-butylamide (4ar,4bs,6as,7s,9as,9bs,11ar)-n-(1,1-dimethylethyl)-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1h-indeno[5,4-f]quinoline-7-carboxamide (4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-(tert-Butyl)-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,1 (4ar,4bs,6as,7s,9as,9bs,11ar)-n-(tert-butyl)-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1h-indeno[5,4-f]quinoline-7-carboxamide (4ar,4bs,6as,7s,9as,9bs,11ar)-n-tert-butyl-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1h-indeno[5,4-f]quinoline-7-carboxamide (4ar,4bs,6as,9as,9bs,11ar)-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1h-indeno[5,4-f]quinoline-7-carboxylic acid tert-butylamide (4ar,6as)-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1h-indeno[5,4-f]quinoline-7-carboxylic acid tert-butylamide (4ar,6as,11ar)-4a,6a-dimethyl-2-oxo-hexadecahydro-indeno[5,4-f]quinoline-7-carboxylic acid tert-butylamide (4ar,6as,7s)-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1h-indeno[5,4-f]quinoline-7-carboxylic acid tert-butylamide (4ar,6as,7s,11ar)-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1h-indeno[5,4-f]quinoline-7-carboxylic acid tert-butylamide (5alpha,17beta)-(1,1-dimethylethyl)-3-oxo-4-azaandrost-1-ene-17-carboxamide (5alpha,17beta)-n-(1,1-dimethylethyl)-3-oxo-4-azaandrost-1-ene-17-carboxamide (r)-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1h-indeno[5,4-f]quinoline-7-carboxylic acid tert-butylamide {11,15}]heptadec-3-ene-14-carboxamide {2,7}.0 1,(5alpha)-androstan-4-aza-3-one-17beta-(n-tert-butyl-carboxamide) 17beta-(n-tert-butylcarbamoyl)-4-aza-5 alpha-androst-1-en-3-one 17beta-(n-tert-butylcarbamoyl)-4-aza-5alpha-androst-1-en-3-one 319f267 32329-EP2272827A1 32329-EP2275420A1 32329-EP2280012A2 32329-EP2281815A1 32329-EP2292615A1 32329-EP2295055A2 32329-EP2295416A2 32329-EP2295426A1 32329-EP2295427A1 32329-EP2298748A2 32329-EP2298764A1 32329-EP2298765A1 32329-EP2298768A1 32329-EP2301928A1 32329-EP2301933A1 32329-EP2305640A2 32329-EP2305642A2 32329-EP2305671A1 32329-EP2311453A1 32329-EP2311808A1 32329-EP2311825A1 32329-EP2311827A1 32329-EP2311829A1 32329-EP2311840A1 4a,6a,9a-trimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1h-indeno[5,4-f]quinoline-7-carboxylic acid (finasteride) 4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxylic acid tert-butylamide 4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1h-indeno[5,4-f]quinoline-7-carboxylic acid tert-butylamide(finasteride) 4-azaandrost-1-ene-17-carboxamide, n -(1,1-dimethylethyl)-3-oxo-,(5(alpha),17(beta))- 4-azaandrost-1-ene-17-carboxamide, n-(1,1-dimethylethyl)-3-oxo-, (5alpha, 17beta)- 4-azaandrost-1-ene-17-carboxamide, n-(1,1-dimethylethyl)-3-oxo-, (5alpha,17beta)- 4-azaandrost-1-ene-17-carboxamide,1-dimethylethyl)-3-oxo-, (5.alpha., 17.beta.)- 57GNO57U7G 98319-26-7 AB00513901 AB00513901_09 AB00513901-07 AB00513901-08 AB07586 AB1008360 AC1L1MUF AC1Q5L2C ACT02599 AJ-45596 ak-72879 AKOS015894916 alternova (tn) AN-615 andozac appecia (tn) BC200264 BCP0726000222 BCP9000685 BCPP000229 bdbm50334788 BPBIO1_001027 BR-72879 BRD-K01095011-001-03-5 BRD-K01095011-001-15-9 brn 4269024 BSPBIO_000933 c23h36n2o2 c-34893 cahill may roberts brand of finasteride cas-98319-26-7 cc-28426 CCG-100937 ccris 7438 CHEBI:5062 chembl710 chibro proscar chibro-proscar cpd000466304 CS-1767 D00321 D08IWD DB01216 DBEPLOCGEIEOCV-WSBQPABSSA-N dsstox_cid_625 dsstox_gsid_20625 dsstox_rid_75699 DTXSID3020625 eucoprost EX-A1951 finalo (tn) finara (tn) finast (tn) finasterid (tn) finasterid ivax (tn) finasterida finasterida [inn-spanish] finasteride (jan/usp/inn) finasteride (proscar) Finasteride (USP) finasteride (usp/inn) Finasteride [USAN:BAN:INN] finasteride [usan:inn:ban] Finasteride [USAN:USP:INN:BAN] Finasteride 99% finasteride for peak identification, european pharmacopoeia (ep) reference standard finasteride, >=98% (hplc), powder Finasteride, 98% finasteride, british pharmacopoeia (bp) reference standard finasteride, european pharmacopoeia (ep) reference standard finasteride, united states pharmacopeia (usp) reference standard finasteride, vetranal(tm), analytical standard finasteridum finasteridum [inn-latin] finastid finax (tn) fincar (tn) finpecia finpecia (tn) frosst iberica brand of finasteride FT-0082891 gefina (tn) gtpl6818 HMS1570O15 HMS2051F09 HMS2090G22 HMS2097O15 HMS2235L23 HMS3714O15 hsdb 6793 HY-13635 J10122 KS-1058 l-652,931 lipha brand of finasteride LS-7397 merck brand 1 of finasteride merck brand 2 of finasteride merck frosst brand 1 of finasteride merck frosst brand 2 of finasteride merck sharp & dhome brand 2 of finasteride merck sharp & dohme brand 1 of finasteride mfcd00869737 mk 0906 mk 609 mk 906 mk-0906 mk906 mk-906 MLS000759404 MLS001165768 MLS001424046 MOLPORT-002-500-272 msd brand of finasteride msd chibropharm brand of finasteride n-(2-methyl-2-propyl)-3-oxo-4-aza-5|a-androst-1-ene-17|a-carboxamide n-(2-methyl-2-propyl)-3-oxo-4-aza-5-alpha-androst-1-ene-17-beta-carboxamide n-(2-methyl-2-propyl)-3-oxo-4-aza-5alpha-androst-1-ene-17beta-carboxamide NC00187 NCGC00016965-01 NCGC00093560-05 NCGC00256334-01 NCGC00259057-01 nsc741485 nsc-741485 n-tert-butyl-3-oxo-4-aza-5|a-androst-1-en-17|a-carboxamide n-tert-butyl-3-oxo-4-aza-5alpha-androst-1-en-17beta-carboxamide n-tert-butyl-3-oxo-4-aza-5alpha-androst-1-ene-17beta-carboxamide N-tert-butyl-4-aza-5alpha-androsta-3-oxo-17beta-carboxamide PRESTWICK0_000717 PRESTWICK1_000717 PRESTWICK2_000717 PRESTWICK3_000717 propecia propecia (tn) propeshia proscar proscar (tn) proscar, propecia, finasteride prosteride prosteride (tn) prostide S1197 SC-12178 SCHEMBL5509 smr000466304 SPBIO_002854 sr-01000759414 SR-01000759414-4 SR-01000759414-6 ST2419391 tox21_110717 Tox21_110717_1 tox21_201506 tox21_302744 UNII-57GNO57U7G X-2990 ym-152 ZINC3782599

1.2 Inchi
InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1
1.3 InChkey
DBEPLOCGEIEOCV-WSBQPABSSA-N
1.4 Canonical Smiles
CC12CCC3C(C1CCC2C(=O)NC(C)(C)C)CCC4C3(C=CC(=O)N4)C
1.5 Isomers Smiles
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C)CC[C@@H]4[C@@]3(C=CC(=O)N4)C
2. 3D Conformer
3. Properties
3.1 Appearance
white to off-white crystalline powder
3.2 Density
1.065
3.3 Melting Point
253 °C
3.4 Boiling Point
576.6 °C at 760 mmHg
3.5 Refractive Index
1.524
3.6 Flash Point
177.4 °C
3.7 Solubility
DMSO: 32 mg/mL, soluble
3.8 Color/Form
White to off-white crystalline solid
3.9 Other physical and chemical properties
Solid
3.10 HS Code
2937290090
4. Safety and Handling
4.1 Hazard Codes
T
4.1 Risk Statements
R22;R60;R61
4.2 Safety Statements
S36/37/39;S45;S53
4.3 Safety

Hazard Codes:?HarmfulXn,ToxicT,IrritantXi
Risk Statements: 22-61-60-36/37/38?
R22:Harmful if swallowed.?
R61:May cause harm to the unborn child.?
R60:May impair fertility.?
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 36/37/39-45-53-36-26?
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.?
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)?
S53:Avoid exposure - obtain special instructions before use.?
S36:Wear suitable protective clothing.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
WGK Germany: 3
RTECS: CL5245000

4.4 Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD50 oral > 1gm/kg (1000mg/kg) GASTROINTESTINAL: NAUSEA OR VOMITING Kiso to Rinsho. Clinical Report. Vol. 28, Pg. 4091, 1994.
mouse LD50 intraperitoneal 372mg/kg (372mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
BEHAVIORAL: ATAXIA
LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
Kiso to Rinsho. Clinical Report. Vol. 28, Pg. 4091, 1994.
mouse LD50 oral 486mg/kg (486mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
BEHAVIORAL: ATAXIA
LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
Kiso to Rinsho. Clinical Report. Vol. 28, Pg. 4091, 1994.
mouse LD50 subcutaneous > 2gm/kg (2000mg/kg) ? Kiso to Rinsho. Clinical Report. Vol. 28, Pg. 4091, 1994.
rat LD50 intraperitoneal 885mg/kg (885mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
GASTROINTESTINAL: ULCERATION OR BLEEDING FROM SMALL INTESTINE
GASTROINTESTINAL: PERITONITIS
Kiso to Rinsho. Clinical Report. Vol. 28, Pg. 4091, 1994.
rat LD50 oral 418mg/kg (418mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
GASTROINTESTINAL: ULCERATION OR BLEEDING FROM STOMACH
LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
Kiso to Rinsho. Clinical Report. Vol. 28, Pg. 4091, 1994.
rat LD50 subcutaneous > 2gm/kg (2000mg/kg) SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" Kiso to Rinsho. Clinical Report. Vol. 28, Pg. 4091, 1994.

4.5 Transport
25kgs
4.6 Exposure Standards and Regulations
Manufacturers, packers, and distributors of drug and drug products for human use are responsible for complying with the labeling, certification, and usage requirements as prescribed by the Federal Food, Drug, and Cosmetic Act, as amended (secs 201-902, 52 Stat. 1040 et seq., as amended; 21 U.S.C. 321-392).
4.7 Specification

?Finasteride , its cas register number 98319-26-7. It also can be called?N-(2-methyl-2-propyl)-3-oxo-4-aza-5alpha-androst-1-ene-17beta-carboxamide ; Proscar ; N-tert-Butyl-3-oxo-4-aza-5alpha-androst-1-ene-17beta-carboxamide ;?(5alpha,17beta)-(1,1-Dimethylethyl)-3-oxo-4-azaandrost-1-ene-17-carboxamide ; and 17beta-(N-tert-butylcarbamoyl)-4-aza-5 alpha-androst-1-en-3-one .?Its classification code are Drug / Therapeutic Agent;?Enzyme inhibitors;?Inhibitor [alpha reductase] and Reproductive Effect.
?Finasteride (marketed as Proscar, Propecia, Fincar, Finpecia, Finax, Finast, Finara, Finalo, Prosteride, Gefina, Appecia, Finasterid IVAX, Finasterid Alternova) is a synthetic antiandrogen which acts by inhibiting type II 5-alpha reductase, the enzyme that converts testosterone to dihydrotestosterone (DHT).
?Finasteride was approved initially in 1992 as Proscar, a treatment for prostate enlargement, but the sponsor had studied 1 mg of finasteride and demonstrated hair growth in male pattern hair loss. In 1997, the U.S. Food and Drug Administration approved finasteride to treat male pattern hair loss. Merck sells it under the brand name Propecia.
Health organisations and practising clinicians have expressed concerns that Propecia gives rise to persistent side effects in some men.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

9. Computational chemical data
  • Molecular Weight:372.553g/mol
  • Molecular Formula:C23H36N2O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:3
  • Exact Mass:372.278
  • Monoisotopic Mass:372.278
  • Complexity:678
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:58.2A^2
  • Heavy Atom Count:27
  • Defined Atom Stereocenter Count:7
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB7MAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAHgAQAAAAD6jBgAQCAALAAACI ACFSEACAAAAgAAAICIEIAEgAABIAgAAEAAAAlgCIAYMYiMCPgAAAAAAAAACQAASAACQAAQAACAAA AA==
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