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

• ChemBase ID: 42418
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: c1(cccc(c1)C(CC(=O)O)N)[N+](=O)[O-]
• Canonical SMILES: OC(=O)CC(c1cccc(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C9H10N2O4/c10-8(5-9(12)13)6-2-1-3-7(4-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)
• InChIKey: SJBFILRQMRECCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5678-47-7
• MDL Number: MFCD00472612
• PubChem SID: 162047181
• PubChem CID: 237320

CALCULATED PROPERTIES

• Acid pKa: 2.7369738
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4494578
• LogD (pH = 7.4): -1.452079
• Log P: -1.4491223
• Molar Refractivity: 52.3103 cm^3
• Polarizability: 19.836767 Å^3
• Polar Surface Area: 109.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215 °C; 213-215°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%