Daclatasvir dihydrochloride

Basic Information

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CAS Number

1009119-65-6

Molecular Formula

C40H52Cl2N8O6

Molecular Weight

811.81 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Agricultural Chemicals Pesticides Herbicides

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

SMILES

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COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc([nH]1)c1ccc(cc1)c1ccc(cc1)c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)OC)C(C)C.Cl.Cl

InChI

InChI=1S/C40H50N8O6.2ClH/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6;;/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52);2*1H/t31-,32-,33-,34-;;/m0../s1

InChIKey

BVZLLUDATICXCI-JMSCDMLISA-N

LogP

7.065600000000009

Topological Polar Surface Area

174.64 Å²

Hydrogen Bond Donor/Acceptor

4 / 14

Complexity

1190

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H317 May cause an allergic skin reaction
Sensitization, Skin

Synonyms & References

English

BMS790052
Daclatasvir dihydrochloride
BMS790052 HCl
Daclatasvir (BMS-790052)
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl
N,N'-[[1,1'-Biphenyl]-4,4'-diylbis[1H-imidazole-5,2-diyl-(2S)-2,1-pyrrolidinediyl[(1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl]]]biscarbamic acid dimethyl ester hydrochloride
BMS-790052 2HCl
BMS790052 dihydrochloride
BMS-790052 dihydrochloride
CS-0270
Daclatasvir
Daclatasvir dihydrochloride (USAN)
Daclatasvir hydrochloride (JAN)
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate,dihydrochloride
Daclatasvir HCL
Daclatasvir API
DACLATASVIR(2HCl)
daclatasvir hydrochloride
Dclatasvir dihydrochloride
Daclatavir Dihydrochloride
Daklinza
EBP 883
BMS 790052
C40H50N8O6
LI2427F9CI
methyl N-[(1S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
Daclatasvir (USAN)
Daclatasvir BMS 790052
MLS006011140
EBP883
SCHE

MDL Number

MFCD25541736

FAQ

What are the physical and chemical properties of Daclatasvir dihydrochloride (CAS: 1009119-65-6)?

Daclatasvir dihydrochloride is a crystalline compound with a molecular weight of approximately 502.7 g/mol. It has a high solubility in water and is relatively stable under normal conditions. The compound exhibits moderate reactivity with acidic and basic substances. Its dihydrochloride form enhances its water solubility, making it more bioavailable.

How is Daclatasvir dihydrochloride (CAS: 1009119-65-6) typically synthesized?

Daclatasvir dihydrochloride is synthesized through a multi-step process involving condensation reactions, amidation, and hydrochloridation steps. The key reaction involves the coupling of a protected amino acid derivative with an aromatic ring, followed by deprotection and hydrochloridation. The process yields a highly selective and pure product with good yield.

What industries use Daclatasvir dihydrochloride (CAS: 1009119-65-6)?

Daclatasvir dihydrochloride is primarily used in the pharmaceutical industry for the treatment of hepatitis C. It is also of interest in research for its antiviral properties, making it relevant to the bioscience and biotechnology sectors. Its synthetic nature also makes it relevant to chemical research and development.

What precautions should be taken when handling Daclatasvir dihydrochloride (CAS: 1009119-65-6)?

When handling Daclatasvir dihydrochloride, it is essential to wear appropriate personal protective equipment (PPE) such as gloves and safety glasses. It should be stored in a cool, dry place to prevent degradation. In case of a spill, it should be handled in a fume hood to avoid inhalation. It is crucial to consult the Safety Data Sheet (SDS) for detailed handling and disposal procedures.