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

• ChemBase ID: 3999
• Molecular Formular: C10H14ClNO
• Molecular Mass: 199.67726
• Monoisotopic Mass: 199.07639175
• SMILES: N[C@@H](Cc1ccccc1)[C@@H](O)CCl
• Canonical SMILES: ClC[C@@H]([C@H](Cc1ccccc1)N)O
• 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
• InChIKey: YXWOYBQZWSLSMU-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-3-amino-1-chloro-4-phenylbutan-2-ol
• IUPAC Traditional name: (2R,3S)-3-amino-1-chloro-4-phenylbutan-2-ol
• Synonyms: 3-Amino-1-Chloro-4-Phenyl-Butanol-2-Yl

Database IDs

• PubChem SID: 46508280; 160967434
• PubChem CID: 5289149

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.770257
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4987245
• LogD (pH = 7.4): -0.5033876
• Log P: 1.4815974
• Molar Refractivity: 54.2624 cm^3
• Polarizability: 21.577211 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.02
• LOG S: -1.81
• Solubility (Water): 3.08e+00 g/l

DETAILS

DrugBank - DB04415

Drug information: experimental