3-amino-3-(2-chloro-5-nitrophenyl)propanoic acid

• ChemBase ID: 76657
• Molecular Formular: C9H9ClN2O4
• Molecular Mass: 244.63176
• Monoisotopic Mass: 244.02508446
• SMILES: NC(c1c(ccc(c1)[N+](=O)[O-])Cl)CC(=O)O
• Canonical SMILES: OC(=O)CC(c1cc(ccc1Cl)[N+](=O)[O-])N
• InChI: InChI=1S/C9H9ClN2O4/c10-7-2-1-5(12(15)16)3-6(7)8(11)4-9(13)14/h1-3,8H,4,11H2,(H,13,14)
• InChIKey: ARSCYPUMJQQUAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(2-chloro-5-nitrophenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(2-chloro-5-nitrophenyl)propanoic acid
• Synonyms: 3-Amino-3-(2-chloro-5-nitrophenyl)propanoic acid

Database IDs

• MDL Number: MFCD01871298
• PubChem SID: 162041561
• PubChem CID: 4442872

CALCULATED PROPERTIES

• Acid pKa: 2.5490975
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.84522396
• LogD (pH = 7.4): -0.85072255
• Log P: -0.84511185
• Molar Refractivity: 57.1151 cm^3
• Polarizability: 21.799658 Å^3
• Polar Surface Area: 109.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant