(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid hydrochloride

• ChemBase ID: 297948
• Molecular Formular: C10H11ClF3NO2
• Molecular Mass: 269.6480496
• Monoisotopic Mass: 269.04304094
• SMILES: c1c(c(cc(c1F)F)F)C[C@H](CC(=O)O)N.Cl
• Canonical SMILES: N[C@@H](CC(=O)O)Cc1cc(F)c(cc1F)F.Cl
• InChI: InChI=1S/C10H10F3NO2.ClH/c11-7-4-9(13)8(12)2-5(7)1-6(14)3-10(15)16;/h2,4,6H,1,3,14H2,(H,15,16);1H/t6-;/m1./s1
• InChIKey: FZHZEWNJQKHBTG-FYZOBXCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid hydrochloride
• IUPAC Traditional name: (3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid hydrochloride
• Synonyms: (R)-3-Amino-4-(2,4,5-trifluorophenyl)butyric acid hydrochloride; (R)-3-氨基-4-(2,4,5-三氟苯基)丁酸盐酸盐

Database IDs

• MDL Number: MFCD06659146
• PubChem SID: 180683479
• PubChem CID: 45026932

CALCULATED PROPERTIES

• Acid pKa: 2.811775
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6727814
• LogD (pH = 7.4): -0.6731503
• Log P: -0.672307
• Molar Refractivity: 50.3898 cm^3
• Polarizability: 19.05053 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%