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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Also known as: 916918-84-8, Ly03005 hydrochloride, Ly-03005 hydrochloride, Lpm570065 hydrochloride, V6z6k3oqx4, 4-methylbenzoate desvenlafaxine hydrochloride

Molecular Formula

C₂₄H₃₂ClNO₃

Molecular Weight

418.0 g/mol

InChI Key

BVWFJKQJRNSYCR-UHFFFAOYSA-N

FDA UNII

V6Z6K3OQX4

1 2D Structure

Ansofaxine Hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate;hydrochloride

2.1.2 InChI

InChI=1S/C24H31NO3.ClH/c1-18-7-9-20(10-8-18)23(26)28-21-13-11-19(12-14-21)22(17-25(2)3)24(27)15-5-4-6-16-24;/h7-14,22,27H,4-6,15-17H2,1-3H3;1H

2.1.3 InChI Key

BVWFJKQJRNSYCR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C(CN(C)C)C3(CCCCC3)O.Cl

2.2 Other Identifiers

2.2.1 UNII

V6Z6K3OQX4

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4-(2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl)phenyl 4-methylbenzoate

2. Lpm570065

2.3.2 Depositor-Supplied Synonyms

1. 916918-84-8

2. Ly03005 Hydrochloride

3. Ly-03005 Hydrochloride

4. Lpm570065 Hydrochloride

5. V6z6k3oqx4

6. 4-methylbenzoate Desvenlafaxine Hydrochloride

7. [4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate;hydrochloride

8. Lpm570065

9. Ansofaxine (hydrochloride)

10. Unii-v6z6k3oqx4

11. Schembl901596

12. Dtxsid101045804

13. Bcp31009

14. Hy-u00096

15. Akos037515671

16. Cs-7132

17. Ansofaxine Hydrochloride [who-dd]

18. F77965

19. Toludesvenlafaxine Hydrochloride Anhydrous

2.4 Create Date

2012-05-07

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₃₂ClNO₃
Molecular Weight	418.0 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	417.2070716 g/mol
Monoisotopic Mass	417.2070716 g/mol
Topological Polar Surface Area	49.8 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	484
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2