(2R)-3-amino-2-[(2,3-dichlorophenyl)methyl]propanoic acid

• ChemBase ID: 809995
• Molecular Formular: C10H11Cl2NO2
• Molecular Mass: 248.10584
• Monoisotopic Mass: 247.01668396
• SMILES: C(=O)([C@H](Cc1c(c(ccc1)Cl)Cl)CN)O
• Canonical SMILES: NC[C@H](C(=O)O)Cc1cccc(c1Cl)Cl
• InChI: InChI=1S/C10H11Cl2NO2/c11-8-3-1-2-6(9(8)12)4-7(5-13)10(14)15/h1-3,7H,4-5,13H2,(H,14,15)/t7-/m1/s1
• InChIKey: WLZXJUBEMMWVOI-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-amino-2-[(2,3-dichlorophenyl)methyl]propanoic acid
• IUPAC Traditional name: (2R)-3-amino-2-[(2,3-dichlorophenyl)methyl]propanoic acid
• Synonyms: (R)-2-AMINOMETHYL-3-(2,3-DICHLORO-PHENYL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.1629817
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.15475298
• LogD (pH = 7.4): 0.1556767
• Log P: 0.15607817
• Molar Refractivity: 59.5829 cm^3
• Polarizability: 23.569813 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%