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

• ChemBase ID: 797686
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: C(=O)(C(Cc1cc(ccc1)[N+](=O)[O-])N)O
• Canonical SMILES: OC(=O)C(Cc1cccc(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C9H10N2O4/c10-8(9(12)13)5-6-2-1-3-7(4-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)
• InChIKey: YTHDRUZHNYKZGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(3-nitrophenyl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(3-nitrophenyl)propanoic acid
• Synonyms: 2-AMino-3-(3-nitrophenyl)propanoic acid

Database IDs

• CAS Number: 22888-56-8

CALCULATED PROPERTIES

• Acid pKa: 1.3176019
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2449989
• LogD (pH = 7.4): -1.2493473
• Log P: -1.2450118
• Molar Refractivity: 51.4368 cm^3
• Polarizability: 19.838968 Å^3
• Polar Surface Area: 106.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%