2-amino-2-(3-chlorophenyl)butanoic acid

• ChemBase ID: 259243
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: C(C(=O)O)(c1cc(Cl)ccc1)(N)CC
• Canonical SMILES: CCC(c1cccc(c1)Cl)(C(=O)O)N
• InChI: InChI=1S/C10H12ClNO2/c1-2-10(12,9(13)14)7-4-3-5-8(11)6-7/h3-6H,2,12H2,1H3,(H,13,14)
• InChIKey: PSTBLRIBNXXEBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3-chlorophenyl)butanoic acid
• IUPAC Traditional name: 2-amino-2-(3-chlorophenyl)butanoic acid
• Synonyms: 2-amino-2-(3-chlorophenyl)butanoic acid

Database IDs

• MDL Number: MFCD02662592
• PubChem SID: 164315153
• PubChem CID: 24690469

CALCULATED PROPERTIES

• Acid pKa: 1.813918
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.085950434
• LogD (pH = 7.4): 0.076918535
• Log P: 0.085870154
• Molar Refractivity: 54.4034 cm^3
• Polarizability: 21.611118 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.087

Product Information

• Purity: 95%