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155213-67-5 structure

Ritonavir

Iupac Name:1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CAS No.:155213-67-5
EINECS(EC#): 605-001-5
Molecular Weight:720.948
Molecular Formula:C37H48N6O5S2 (isomer)
1. Names and Identifiers
1.1 Synonyms

(2s, 3s, 5s)-5-(n-(n-((n-methyl-n-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)valinvl)amino)-2-(n-((5-thiazolyl)methoxycarbonyl)amino)-1,6-diphenyl-3-hydroxyhexane (2s,3s,5s)-5-(n-(n-((n-methyi-n-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)valinyl)amino)-2-(n-((5-thiazolyl)methoxycarbonyl)amino)-1.6-diphenyl-3-hydroxyhexane (2s,3s,5s)-5-(n-(n-((n-methyl-n-((2-isopropyl-4-thiazolyl) methyl)amino)carbonyl)valinyl)amino)-2-(n-((5-thiazolyl)methoxycarbonyl)amino)-1,6-diphenyl-3-hydroxyhexane (2s,3s,5s)-5-(n-(n-((n-methyl-n-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)valinyl)amino )-2-(n-((5-thiazolyl)methoxycarbonyl)amino)-1,6-diphenyl-3-hydroxyhexane (2s,3s,5s)-5-(n-(n-((n-methyl-n-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)valinyl)amino)-2-(n-((5-thiazolyl)methoxycarbonyl)amino)-1 .6-diphenyl-3-hydroxyhexane (2s,3s,5s)-5-(n-(n-((n-methyl-n-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)valinyl)amino)-2-(n-((5-thiazolyl)methoxycarbonyl)amino)-1,6-diphenyl-3hydroxyhexane (2s,3s,5s)-5-(n-(n((n-methyl-n-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)valinyl)amino)-2-(n-((5-thiazolyl)methoxycarbonyl)amino)-1,6-diphenyl-3-hydroxyhexane (2s,3s,5s)-5-(n-(n-((n-methyl-n-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)valinyl)amino)-2-(n-((5-thiazolyl)methoxycarbonyl)amino)-1.6-diphenyl-3-hydroxyhexane 1,3-THIAZOL-5-YLMETHANOL 1,3-thiazol-5-ylmethyl n-[(2s,3s,5r)-3-hydroxy-5-[[(2s)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-dipheny 1,3-thiazol-5-ylmethyl n-[(2s,3s,5r)-3-hydroxy-5-[[(2s)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-hexan-2-yl]carbamate 1,3-Thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate 111505-EP2298751A2 114619-EP2287155A1 114619-EP2292234A1 114619-EP2292613A1 114619-EP2298783A1 1HXW 1SH9 2,4,7,12-Tetraazatridecan-13-oicacid,10-hydroxy-2-methyl-5-(1-methylethyl)-1-[2-(1-methylethyl)-4-thiazolyl]-3,6-dioxo-8,11-bis(phenylmethyl)-,5-thiazolylmethyl ester, (5S,8S,10S,11S)- (9CI) 200988-EP2272825A2 213r675 3PRS 3TNE 538, abt 5-thiazolylmethyl ((alphas)-alpha-((1s,3s)-1-hydroxy-3-((2s)-2-(3-((2-isopropyl-4-thiazolyl)methyl)-3-methylureido)-3-methylbutyramido)-4-phenylbutyl)phenethyl)carbamate 5-thiazolylmethyl ((alphas)-alpha-((1s,3s-1-hydroxy-3-((2s)-2-(3-((2-isopropyl-4-thiazolyl)methyl)-3-methylureido)-3-methylbutyramido)-4-phenylbutyl)phenethyl)carbamate A 84538 a-84538 AB00639991_09 AB00639991_10 AB00639991-06 AB00639991-08 AB0071565 abbott 84538 Abbott84538 abbott-84538 abt 538 abt 84538 abt538 abt-538 AC1L94GB AC-733 AK322135 AKOS000280930 AM017217 AN-6678 AOB1044 BC204109 bdbm50088504 BIDD:GT0387 BIDD:PXR0023 BIO-0093 BRD-K51485625-001-07-6 C07240 cas-155213-67-5 CCG-101007 chebi:45409 CHEMBL163 chembrdg-bb 4050354 cpd000466395 CS-0432 D00427 D0ZU9R DB00503 DR003510 drg-0244 dsstox_cid_28553 dsstox_rid_82825 DTXSID1048627 EBD15480 FT-0082824 FT-0601625 gtpl8804 HMS2051B08 HMS2235O10 HY-90001 J-009178 KS-000002DW LS-148860 MCULE-9029064305 mfcd00927142 MLS000759541 MLS000759541-02 MLS001424063 MLS006011764 MRF-0000287 n-[(2s,4s,5s)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-n(2)-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-l-valinamide n-[(2s,4s,5s)-4-hydroxy-1,6-diphenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-n~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-l-valinamide n1-((1s,3s,4s)-1-benzyl-3-hydroxy-5-phenyl-4-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}pentyl)-n2-{[[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)amino]carbonyl}-l-valinamide NC00257 NCDNCNXCDXHOMX-XGKFQTDJSA-N NCGC00159462-02 NCGC00159462-03 NCGC00159462-04 NCGC00183130-01 norvir norvir (tm) norvir (tn) norvir sec norvir softgel NSC 693184 nsc693184 nsc-693184 nsc760369 nsc-760369 o3j8g9o825 pharmakon1600-01502391 PUBCHEM20003 R0116 rarechem al bd 1261 rit RITONAVIR ritonavir & plga ritonavir & poly-lactide-co-glycolide ritonavir (jan/usan/inn) ritonavir [usan:usp:inn:ban] ritonavir [usan] Ritonavir for peak identification ritonavir solution, 1.0 mg/ml in acetonitrile, certified reference material ritonavir, >=98% (hplc) ritonavire ritonavirum RL01991 SAM001246783 SC-17022 SCHEMBL6679 STK634209 THIAZOL-5-YL-METHANOL thiazol-5-ylmethyl ((2s,3s,5s)-3-hydroxy-5-((s)-2-(3-((2-isopropylthiazol-4-yl)methyl)-3-methylureido)-3-methylbutanamido)-1,6-diphenylhexan-2-yl)carbamate tmc 114r tox21_112969 tox21_112969_1 tox21_113431 unii-o3j8g9o825 W-5223

1.2 Inchi
InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
1.3 InChkey
NCDNCNXCDXHOMX-XGKFQTDJSA-N
1.4 Canonical Smiles
CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CC2=CC=CC=C2)CC(C(CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O
1.5 Isomers Smiles
CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@
H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O
2. 3D Conformer
3. Properties
3.1 Appearance
white powder
3.2 Density
1.239
3.3 Melting Point
120-122°C
3.4 Boiling Point
947 °C at 760 mmHg
3.5 Vapour
0mmHg at 25°C
3.6 Refractive Index
1.599
3.7 Flash Point
526.6 °C
3.8 Solubility
Freely soluble in methanol and ethanol; soluble in isopropanol.
In water, 1.1X10-4 mg/L @ 25 deg C /Estimated/
3.9 Color/Form
White to light tan powder
3.10 Other physical and chemical properties
Solid
3.11 HS Code
29341000
4. Safety and Handling
4.1 Hazard Codes
Xi
4.2 Risk Statements
36/38-20/21/22-41
4.3 Safety Statements
S26;S37/39
4.4 Hazard Note
H302 + H312 + H332
4.5 Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD oral > 2500mg/kg (2500mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 40, Pg. 2683, 1998.
mouse LDLo intravenous 65mg/kg (65mg/kg) BEHAVIORAL: TREMOR

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: ATAXIA
Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 40, Pg. 2683, 1998.
rat LD oral > 2500mg/kg (2500mg/kg) BEHAVIORAL: TREMOR

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 40, Pg. 2683, 1998.
rat LDLo intravenous 35mg/kg (35mg/kg) BEHAVIORAL: TREMOR

BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 40, Pg. 2683, 1998.

4.6 Transport
UN 1648 3 / PGII
4.7 Formulations/Preparations
Oral: Capsules, liquid-filled, 100 mg, Norvir Softgel (with alcohol and polyoxyl 35 castor oil), Abbott; Solution 80 mg/ml, Norvir (with alcohol polyoxyl 35 castor oil, and propylene glycol), Abbott
4.8 Exposure Standards and Regulations
The Approved Drug Products with Therapeutic Equivalence Evaluations List identifies currently marketed prescription drug products, incl ritonavir, approved on the basis of safety and effectiveness by FDA under sections 505 of the Federal Food, Drug, and Cosmetic Act.
4.9 Specification

?Ritonavir , its cas register number is 155213-67-5. It also can be called Ritonavir [USAN] ;? 5-Thiazolylmethyl ((alphaS)-alpha-((1S,3S)-1-hydroxy-3-((2S)-2-(3-((2-isopropyl-4-thiazolyl)methyl)-3-methylureido)-3-methylbutyramido)-4-phenylbutyl)phenethyl)carbamate ;? 5-Thiazolylmethyl ((alphaS)-alpha-((1S,3S-1-hydroxy-3-((2S)-2-(3-((2-isopropyl-4-thiazolyl)methyl)-3-methylureido)-3-methylbutyramido)-4-phenylbutyl)phenethyl)carbamate ; 2,4,7,12-Tetraazatridecan-13-oic acid, 10-hydroxy-2-methyl-5-(1-methylethyl)-1-(2-(1-methylethyl)-4-thiazolyl)-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (5S-(5R*,8R*,10R*,11R*))- .It is a?white powder.

4.10 Octanol/Water Partition Coefficient
log Kow = 6.27 /Estimated/
4.11 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

Eye irritation, Category 2

Carcinogenicity, Category 2

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H319 Causes serious eye irritation

H351 Suspected of causing cancer

H361 Suspected of damaging fertility or the unborn child

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.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. NMR Spectrum
9. Computational chemical data
  • Molecular Weight:720.948g/mol
  • Molecular Formula:C37H48N6O5S2
  • Compound Is Canonicalized:True
  • Exact Mass:720.313
  • Monoisotopic Mass:720.313
  • Complexity:1040
  • Rotatable Bond Count:18
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:202A^2
  • Heavy Atom Count:50
  • Defined Atom Stereocenter Count:4
  • 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: AAADcfB/uABgAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAAAB9AAAHgQQCAAADTzl3ga/iZPIFgis AzV3XACC8KBxCjhI2J24bImKdDLgsTmcYAgulgL4qAeQwPAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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