Close
4
Wavelength-Pharmaceuticals-Insert
X

Overview

Client Email Product
CAS 188690-84-8
PharmaCompass
  • Chemistry
CAS 188690-84-8
Also known as: 188690-84-8, (r)-n-benzyl-1-(4-methoxyphenyl)propan-2-amine (s)-2-hydroxy-2-phenylacetate, (2s)-hydroxy(phenyl)acetic acid (2r)-n-benzyl-1-(4-methoxyphenyl)propan-2-amine, R-(n-benzyl-2-amino)-1-(4-methoxyphenyl)propane (s)-mandelic acid salt, (s)-mandelic acid; benzyl[(2r)-1-(4-methoxyphenyl)propan-2-yl]amine, Ctk0h1378
Molecular Formula
C25H29NO4
Molecular Weight
407.51  g/mol
InChI Key
PDWPSGIFFIAUNQ-HQGDCIDMSA-N

1 2D Structure

CAS 188690-84-8

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2R)-N-benzyl-1-(4-methoxyphenyl)propan-2-amine;(2S)-2-hydroxy-2-phenylacetic acid
2.1.2 InChI
InChI=1S/C17H21NO.C8H8O3/c1-14(18-13-16-6-4-3-5-7-16)12-15-8-10-17(19-2)11-9-15;9-7(8(10)11)6-4-2-1-3-5-6/h3-11,14,18H,12-13H2,1-2H3;1-5,7,9H,(H,10,11)/t14-;7-/m10/s1
2.1.3 InChI Key
PDWPSGIFFIAUNQ-HQGDCIDMSA-N
2.1.4 Canonical SMILES
CC(CC1=CC=C(C=C1)OC)NCC2=CC=CC=C2.C1=CC=C(C=C1)C(C(=O)O)O
2.1.5 Isomeric SMILES
C[C@H](CC1=CC=C(C=C1)OC)NCC2=CC=CC=C2.C1=CC=C(C=C1)[C@@H](C(=O)O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 188690-84-8

2. (r)-n-benzyl-1-(4-methoxyphenyl)propan-2-amine (s)-2-hydroxy-2-phenylacetate

3. (2s)-hydroxy(phenyl)acetic Acid (2r)-n-benzyl-1-(4-methoxyphenyl)propan-2-amine

4. R-(n-benzyl-2-amino)-1-(4-methoxyphenyl)propane (s)-mandelic Acid Salt

5. (s)-mandelic Acid; Benzyl[(2r)-1-(4-methoxyphenyl)propan-2-yl]amine

6. Ctk0h1378

7. Dtxsid70704866

8. Molport-023-330-893

9. Ks-00000ox4

10. Mfcd13194789

11. Ac-8861

12. An-4978

13. Ak-50708

14. Ds-15522

15. Ax8215570

16. Kb-276740

17. Bg01118478

18. St24035587

19. 690h848

20. (r)-2-bromo-1-(3-nitro-4-benzyloxyphenyl)ethanol

21. Q-101037

22. R-(n-benzyl-2-amino)-1-(4-methoxyphenyl) Propane

23. R-(n-benzyl-2-amino)-1-(4-methoxyphenyl) Propane (s)-mandelic Acid Salt

24. R-(n-benzyl-2-amino)-1-(4-methoxyphenyl)propane(s)-mandelicacidsalt

25. (2r)-n-benzyl-1-(4-methoxyphenyl)propan-2-amine; (2s)-2-hydroxy-2-phenyl-acetic Acid

26. (2s)-hydroxy(phenyl)acetic Acid--(2r)-n-benzyl-1-(4-methoxyphenyl)propan-2-amine (1/1)

27. (2s)-hydroxy(phenyl)acetic Acid (2r)-n-benzyl-1-(4-methoxyphenyl)propan-2-amine (1:1) (salt)

2.3 Create Date
2011-11-16
3 Chemical and Physical Properties
Molecular Weight 407.51 g/mol
Molecular Formula C25H29NO4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass407.21 g/mol
Monoisotopic Mass407.21 g/mol
Topological Polar Surface Area78.8 A^2
Heavy Atom Count30
Formal Charge0
Complexity368
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
Ask Us for Pharmaceutical Supplier and Partner
Ask Us, Find A Supplier / Partner
No Commissions, No Strings Attached, Get Connected for FREE

What are you looking for?

How can we help you?

The request can't be empty

Please read our Privacy Policy carefully

You must agree to the privacy policy

The name can't be empty
The company can't be empty.
The email can't be empty Please enter a valid email.
The mobile can't be empty

Advertise With Us

Advertise With Us