3-amino-3-(4-nitrophenyl)propanoic acid

• ChemBase ID: 144818
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: c1cc(ccc1C(CC(=O)O)N)[N+](=O)[O-]
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)[N+](=O)[O-])N
• InChI: InChI=1S/C9H10N2O4/c10-8(5-9(12)13)6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)
• InChIKey: JVQPVKJZKRICRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(4-nitrophenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(4-nitrophenyl)propanoic acid
• Synonyms: 3-Amino-3-(4-nitrophenyl)propionic acid; 3-Amino-3-(4-nitro-phenyl)-propionic acid; 3-Amino-3-(4-nitrophenyl)propanoic acid; 3-氨基-3-(4-硝基苯基)丙酸

Database IDs

• CAS Number: 35005-61-9; 102308-62-3
• EC Number: 252-316-5
• MDL Number: MFCD00187210
• PubChem SID: 162239030; 24880541
• PubChem CID: 3796284

CALCULATED PROPERTIES

• Acid pKa: 2.8889108
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4497057
• LogD (pH = 7.4): -1.4515712
• Log P: -1.4491788
• Molar Refractivity: 51.3061 cm^3
• Polarizability: 19.836714 Å^3
• Polar Surface Area: 106.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 °C (dec.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C9H10N2O4

DETAILS

Sigma Aldrich - 573396

Packaging
1 g in glass bottle