CAS 181289-39-4

Also known as: 181289-39-4, Schembl261461, Zinc34049738, Ethyl (3s)-3-cyano-5-methylhexanoate, Ds-019338

Molecular Formula

C₁₀H₁₇NO₂

Molecular Weight

183.25 g/mol

InChI Key

WBQBMWWPFBMMOD-VIFPVBQESA-N

1 2D Structure

CAS 181289-39-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl (3S)-3-cyano-5-methylhexanoate

2.1.2 InChI

InChI=1S/C10H17NO2/c1-4-13-10(12)6-9(7-11)5-8(2)3/h8-9H,4-6H2,1-3H3/t9-/m0/s1

2.1.3 InChI Key

WBQBMWWPFBMMOD-VIFPVBQESA-N

2.1.4 Canonical SMILES

CCOC(=O)CC(CC(C)C)C#N

2.1.5 Isomeric SMILES

CCOC(=O)C[C@H](CC(C)C)C#N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 181289-39-4

2. Schembl261461

3. Zinc34049738

4. Ethyl (3s)-3-cyano-5-methylhexanoate

5. Ds-019338

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₇NO₂
Molecular Weight	183.25 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	183.125928785 g/mol
Monoisotopic Mass	183.125928785 g/mol
Topological Polar Surface Area	50.1 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	202
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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(S)-3-cyano-5-methylhexanoic acid ethyl ester

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CAS Number

181289-39-4

End Use API

Pregabalin

About the Company

Sandoo Pharmaceuticals and Chemcials Co.,Ltd was established in 2009, with a young and active team, locat...

Sandoo Pharmaceuticals and Chemcials Co.,Ltd was established in 2009, with a young and active team, located in Ningbo, China. Specializes in exporting and importing pharmaceutical intermediates and chemical products as well as active pharmaceutical ingredients.

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(S)-3-Cyano-5-methylhexanoic acid ethyl ester

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CAS Number

181289-39-4

End Use API

Pregabalin

About the Company

Haorui, established in 1997, is a manufacturer and supplier of APIs, intermediates, veterinary and food a...

Haorui, established in 1997, is a manufacturer and supplier of APIs, intermediates, veterinary and food additives. Meanwhile, it is assisting global pharmaceutical companies to get the domestic registration of their finished dosage for their international expansion. Our USFDA approved products Flumazenil, Granisetron HCl, Granisetron Base, Docetaxel Anhydrous, Irinotecan HCl, Dasatinib Monohydrate, Oxaliplatin and Temozolomide have been recognized by our customers globally. In addition, our Amisulpride API acquired CEP, UK GMP & USDMF.

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