(3R)-3-amino-4-(2-chlorophenyl)butanoic acid hydrochloride

• ChemBase ID: 297981
• Molecular Formular: C10H13Cl2NO2
• Molecular Mass: 250.12172
• Monoisotopic Mass: 249.03233402
• SMILES: c1ccc(c(c1)C[C@H](CC(=O)O)N)Cl.Cl
• Canonical SMILES: N[C@H](Cc1ccccc1Cl)CC(=O)O.Cl
• InChI: InChI=1S/C10H12ClNO2.ClH/c11-9-4-2-1-3-7(9)5-8(12)6-10(13)14;/h1-4,8H,5-6,12H2,(H,13,14);1H/t8-;/m1./s1
• InChIKey: POAZZXSNVUMPBP-DDWIOCJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-amino-4-(2-chlorophenyl)butanoic acid hydrochloride
• IUPAC Traditional name: (3R)-3-amino-4-(2-chlorophenyl)butanoic acid hydrochloride
• Synonyms: (R)-3-Amino-4-(2-chlorophenyl)butyric acid hydrochloride; (R)-3-氨基-4-(2-氯苯)丁酸盐酸盐

Database IDs

• CAS Number: 268734-28-7
• MDL Number: MFCD01860898
• PubChem SID: 180683512
• PubChem CID: 24820263

CALCULATED PROPERTIES

• Acid pKa: 3.5918863
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.50047934
• LogD (pH = 7.4): -0.4970375
• Log P: -0.49655792
• Molar Refractivity: 54.5454 cm^3
• Polarizability: 21.617266 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%