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171596-29-5 structure

Cialis

Iupac Name:(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CAS No.:171596-29-5
EINECS(EC#): 200-835-2
Molecular Weight:389.411
Molecular Formula:C22H19N3O4 (isomer)
1. Names and Identifiers
1.1 Synonyms

(2r,8r)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraene-4,7-dione (2r,8r)-2-(2h-1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.0 (2r,8r)-2-(2h-1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.0(3),?.0(1)(1),(1)?]heptadeca-1(10),11(16),12,14-tetraene-4,7-dione (2r,8r)-2-(2h-1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11(16),12,14-tetraene-4,7-dione (6r,12 ar)-6-(1,3-benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-methylpyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione (6r,12ar) 6-(1,3-benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-methylpyrazino [1',2':1,6] pyrido[3,4-b]indole-1,4-dione (6r,12ar) 6-(1,3-benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-methylpyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione (6r,12ar)-2,3,6,7,12,12a-hexahydro-2-methyl-6-(3,4-(methylenedioxy)phenyl) pyrazino(1',2':1,6)pyrido(3,4-b)indole-1,4-dione (6r,12ar)-2,3,6,7,12,12a-hexahydro-2-methyl-6-(3,4-methylenedioxyphenyl)pyrazino(1',2':1,6)pyrido(3,4-b)indole-1,4-dione (6r,12ar)-6-(1,3-benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-methyl-pyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione (6r,12ar)-6-(1,3-benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-methylpyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione (6r,12ar)-6-(1,3-benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-methyl-pyrazino[1',2':1,6]pyridol[3,4-b]indole-1,4-dione (6r,12ar)-6-(1,3-benzodioxol-5-yl)-2-methyl-2,3,6,7,12,12a-hexahydropyrazino[1,2,1,6]pyrido[3,4-b]indole-1,4-dione (6r,12ar)-6-(1,3-benzodioxol-5-yl)-2-methyl-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione (6R,12AR)-6-(benzo[d][1,3]dioxol-5-yl)-2-methyl-2,3,12,12a-tetrahydropyrazino[1',2':1,6]pyrido (6r,12ar)-6-(benzo[d][1,3]dioxol-5-yl)-2-methyl-2,3,12,12a-tetrahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4(6h,7h)-dione (6r,12ar)-6-(benzo[d][1,3]dioxol-5-yl)-2-methyl-2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione (6r,12ar)-6-benzo[1,3]dioxol-5-yl-2-methyl-2,3,6,7,12,12a-hexahydro-pyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione (6R,3,6,7,12,12a-Hexahydro-2-methyl-6-[3,4-(methylenedioxy)phenyl]pyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione (6r-trans)-6-(1,3-benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-methyl-pyrazino(1',2':1,6)pyrido(3,4-b)indole-1,4-dione {11,16}]heptadeca-1(10),11,13,15-tetraene-4,7-dione {3,8}.0 1,3-benzodioxol-5-yl(methyl)[?]dione 171596-29-5 1XOZ 596t295 6-benzo[1,3]dioxol-5-yl-2-methyl-2,3,6,7,12,12a-hexahydro-pyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione 742SXX0ICT A23556 AB0008473 AB00639969_09 AB00639969_10 AB00639969-08 AB1009208 AB42193 ABP000527 AC1L380B acdirca adcirca adcirca (tn) AK-60035 AKOS015892559 AN-15538 ANW-54093 bdbm14777 BRD-K93645900-001-04-8 c-21522 Calais CAS-171596-29-5 CC0257 CC-25771 CCG-100973 chebi:71940 CHEMBL779 CIALIS cialis (tn) Cialis(IC351) cialis, tadalafil Cialis/taladafil cpd000466321 CS-1414 CTK8B6705 D02008 D05MQK DB00820 DR002249 dsstox_cid_26786 dsstox_gsid_46786 dsstox_rid_81904 DTXSID9046786 EX-A2644 FT-0080116 FT-0601538 FT-0674791 gf 196960 gf196960 GF-196960 gtpl7299 HMS2051N17 HMS2235L21 hsdb 7303 HY-90009A ic 351 ic351 IC-351 icos 351 J90025 KB-60666 KS-1117 LS-186558 LS-187015 LS-187770 ly-450190 mfcd10465563 MLS000759426 MLS001165782 MLS001195644 MLS001424132 MLS006010126 NC00223 NCGC00168781-01 NCGC00263909-02 NSC750236 NSC-750236 nsc759172 nsc-759172 pharmakon1600-01505639 PYR280 pyrazino(1',2':1,6)pyrido(3,4-b)indole-1,4-dione, 6-(1,3-benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-methyl-, (6r,12ar)- pyrazino(1',2':1,6)pyrido(3,4-b)indole-1,4-dione, 6-(1,3-benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-methyl-, (6r-trans)- pyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione, 6-(1,3-benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-methyl-, (6r,12ar)- Pyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4-dione,6-(1,3-benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-methyl-, (6R-trans)- pyrazino[1',6]pyrido[3,4-b]indole-1,4-dione, 6-(1,3-benzodioxol-5-yl)-2,3,6,7,12,12ahexahydro-2-methyl-, (6r,12ar)- RTR-007551 S1512 SAM001246586 SB17348 SC-16083 SCHEMBL33333 SMR000466321 sr-05000001940 SR-05000001940-1 SW197603-2 TADALAFIL tadalafil (cialis) tadalafil (jan/usan/inn) Tadalafil [USAN:INN:BAN] tadalafil [usan] tadalafil 1.0 mg/ml in acetonitrile tadalafil lilly Tadalafil solution, 1.0 mg/mL in acetonitrile, ampule of 1 mL, certified reference material tadalafil(cialis) tadalafil(cialis)/ Tadanafil Taladafil (cialis) Taldalafil tardenafil tardenafil|||cialis tildenafil Tox21_112642 tox21_112642_1 unii-742sxx0ict W-5349 WOXKDUGGOYFFRN-IIBYNOLFSA-N X-3024 zalutia zalutia (tn) ZINC3993855

1.2 Inchi
InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1
1.3 InChkey
WOXKDUGGOYFFRN-IIBYNOLFSA-N
1.4 Canonical Smiles
CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36
1.5 Isomers Smiles
CN1CC(=O)N2[C@@H](C1=O)CC3=C([C@H]2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36
2. 3D Conformer
3. Properties
3.1 Appearance
Off-White Cyrstalline Solid
3.2 Density
1.51
3.3 Melting Point
298-300°C
3.4 Boiling Point
679.1oC at 760 mmHg
3.5 Vapour
5.29E-13mmHg at 25°C
3.6 Refractive Index
1.705
3.7 Flash Point
364.5oC
3.8 Alpha
D20 +71.0°
3.9 Solubility
In water, 220 mg/L at 25 deg C /Estimated/
3.10 Other physical and chemical properties
Solid
3.11 Storage temp
Hygroscopic, -20?C Freezer, Under Inert Atmosphere
4. Safety and Handling
4.1 Hazard Codes
F,Xn
4.2 Risk Statements
11-20/21/22-36
4.3 Safety Statements
16-36/37
4.4 Safety

The most common side effects of tadalafil?are: are headache, indigestion, flushing,back pain, muscle aches and stuffy or runny nose. These side effects reflect the ability of PDE5 inhibition to vasodilate (cause blood vessels to widen), these usually go away after a few hours. Back pain and muscle aches?maybe occur 12 to 24 hours after taking the drug,and the symptom usually disappears after 48 hours.

4.5 Transport
UN 1648 3 / PGII
4.6 Formulations/Preparations
Oral: Tablets, film-coated: 5 mg (Cialis), (Lilly ICOS); 10 mg (Cialis), (Lilly ICOS); 20 mg (Cialis), (Lilly ICOS).
4.7 Exposure Standards and Regulations
The Approved Drug Products with Therapeutic Equivalence Evaluations List identifies currently marketed prescription drug products, incl tadalafil, approved on the basis of safety and effectiveness by FDA under sections 505 of the Federal Food, Drug, and Cosmetic Act.
4.8 Specification

?Tadalafil? (CAS NO.171596-29-5) is the main raw materials of Cialis,compare with?Sildenafil,Tadalafil have less side effects, after taking two days,30% of people have muscles ache feeling (mainly waist and legs). It is also called as Tadalafil [USAN]?; (6R,12aR)-2,3,6,7,12,12a-Hexahydro-2-methyl-6-(3,4-(methylenedioxy)phenyl) pyrazino(1',2':1,6)pyrido(3,4-b)indole-1,4-dione ; (6R,12aR)-2,3,6,7,12,12a-Hexahydro-2-methyl-6-(3,4-methylenedioxyphenyl)pyrazino(1',2':1,6)pyrido(3,4-b)indole-1,4-dione ; (6R-trans)-6-(1,3-Benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-methyl-pyrazino(1',2':1,6)pyrido(3,4-b)indole-1,4-dione ; Adcirca ; Cialis ; Tadalafil ; Tadalafil Lilly ;Pyrazino(1',2':1,6)pyrido(3,4-b)indole-1,4-dione, 6-(1,3-benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-methyl-, (6R,12aR)- ; Pyrazino(1',2':1,6)pyrido(3,4-b)indole-1,4-dione, 6-(1,3-benzodioxol-5-yl)-2,3,6,7,12,12a-hexahydro-2-methyl-, (6R-trans)- .

4.9 Octanol/Water Partition Coefficient
log Kow = 1.42 /Estimated/
4.10 Disposal Methods
SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Acute toxicity - Inhalation, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H312 Harmful in contact with skin

H332 Harmful if inhaled

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P312 Call a POISON CENTER/doctor/…if you feel unwell.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

8. Computational chemical data
  • Molecular Weight:389.411g/mol
  • Molecular Formula:C22H19N3O4
  • Compound Is Canonicalized:True
  • Exact Mass:389.138
  • Monoisotopic Mass:389.138
  • Complexity:702
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:74.9A^2
  • Heavy Atom Count:29
  • Defined Atom Stereocenter Count:2
  • 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: AAADceB7OAAAAAAAAAAAAAAAAAAAAWJAAAA8eIEAAAAAAFix9AAAHgAQAAAADCzBngcyzvPJlACo AyVyVACCiCAhIiAImSG+7JgdZvLEsbu0MCpk1hHO6Ae42fOeoAABAAACQABAAAIAAASAAAAAAAAA AA==
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