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Overview of CAS 302825-76-9

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(4S)-4-Cyano-4-(3,4-dimethoxyphenyl)-5-methylhexanoic acid--(1S)-1-phenylethan-1-amine (1/1)
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  • Chemistry
(4S)-4-Cyano-4-(3,4-dimethoxyphenyl)-5-methylhexanoic acid--(1S)-1-phenylethan-1-amine (1/1)
Also known as: 302825-76-9, Dtxsid80858561, Ft-0675805, (r)-verapamilic acid (s)-, A-methylbenzylamine salt, (4s)-4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexanoic acid; (s)-?-phenylethylamine
Molecular Formula
C24H32N2O4
Molecular Weight
412.53  g/mol
InChI Key
VNKDXBXOHWCAIP-PIUSWTIESA-N

1 2D Structure

(4S)-4-Cyano-4-(3,4-dimethoxyphenyl)-5-methylhexanoic acid--(1S)-1-phenylethan-1-amine (1/1)

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(4S)-4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexanoic acid;(1S)-1-phenylethanamine
2.1.2 InChI
InChI=1S/C16H21NO4.C8H11N/c1-11(2)16(10-17,8-7-15(18)19)12-5-6-13(20-3)14(9-12)21-4;1-7(9)8-5-3-2-4-6-8/h5-6,9,11H,7-8H2,1-4H3,(H,18,19);2-7H,9H2,1H3/t16-;7-/m00/s1
2.1.3 InChI Key
VNKDXBXOHWCAIP-PIUSWTIESA-N
2.1.4 Canonical SMILES
CC(C)C(CCC(=O)O)(C#N)C1=CC(=C(C=C1)OC)OC.CC(C1=CC=CC=C1)N
2.1.5 Isomeric SMILES
C[C@@H](C1=CC=CC=C1)N.CC(C)[C@](CCC(=O)O)(C#N)C1=CC(=C(C=C1)OC)OC
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 302825-76-9

2. Dtxsid80858561

3. Ft-0675805

4. (r)-verapamilic Acid (s)-

5. A-methylbenzylamine Salt

6. (4s)-4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexanoic Acid; (s)-?-phenylethylamine

7. (

8. As)-

9. A-methyl-benzenemethanamine (r)-

10. A-cyano-3,4-dimethoxy -

11. A-(1-methylethyl)benzenebutanoate

12. (4s)-4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexanoic Acid--(1s)-1-phenylethan-1-amine (1/1)

2.3 Create Date
2013-11-01
3 Chemical and Physical Properties
Molecular Weight 412.53 g/mol
Molecular Formula C24H32N2O4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass412.236 g/mol
Monoisotopic Mass412.236 g/mol
Topological Polar Surface Area106 A^2
Heavy Atom Count30
Formal Charge0
Complexity475
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
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