CAS 160233-25-0

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3S)-3-amino-1-chloro-4-phenylbutan-2-ol

2.1.2 InChI

InChI=1S/C10H14ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9-10,13H,6-7,12H2/t9-,10-/m0/s1

2.1.3 InChI Key

YXWOYBQZWSLSMU-UWVGGRQHSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)CC(C(CCl)O)N

2.1.5 Isomeric SMILES

C1=CC=C(C=C1)C[C@@H]([C@H](CCl)O)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 3-amino-1-chloro-4-phenyl-butanol-2-yl

2. (2r,3s)-3-amino-1-chloro-4-phenyl-butan-2-ol

3. Schembl996512

4. Yxwoybqzwslsmu-uwvggrqhsa-n

5. Db04415

6. 160233-25-0

7. Pd006234

8. (2s,3r)-2-amino-4-chloro-1-phenylbutan-3-ol

9. Q27095205

2.3 Create Date

2005-11-29

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₄ClNO
Molecular Weight	199.68 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	46.2
Heavy Atom Count	13
Formal Charge	0
Complexity	137
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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