(2S)-3-amino-2-[(2,4-dichlorophenyl)methyl]propanoic acid

• ChemBase ID: 810001
• Molecular Formular: C10H11Cl2NO2
• Molecular Mass: 248.10584
• Monoisotopic Mass: 247.01668396
• SMILES: C(=O)([C@@H](Cc1c(cc(cc1)Cl)Cl)CN)O
• Canonical SMILES: NC[C@@H](C(=O)O)Cc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C10H11Cl2NO2/c11-8-2-1-6(9(12)4-8)3-7(5-13)10(14)15/h1-2,4,7H,3,5,13H2,(H,14,15)/t7-/m0/s1
• InChIKey: ANNATEVSMICFSH-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-amino-2-[(2,4-dichlorophenyl)methyl]propanoic acid
• IUPAC Traditional name: (2S)-3-amino-2-[(2,4-dichlorophenyl)methyl]propanoic acid
• Synonyms: (S)-2-AMINOMETHYL-3-(2,4-DICHLORO-PHENYL)-PROPIONIC ACID

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.15473847
• LogD (pH = 7.4): 0.15567666
• Log P: 0.15607786
• Molar Refractivity: 59.5829 cm^3
• Polarizability: 23.542463 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.1668234
• H Acceptors: 3
• H Donor: 2

PROPERTIES

Product Information

• Purity: 98%