(2R)-3-amino-2-(4-nitrophenyl)propanoic acid

• ChemBase ID: 293877
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: NC[C@@H](c1ccc([N+](=O)[O-])cc1)C(=O)O
• Canonical SMILES: NC[C@@H](c1ccc(cc1)[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C9H10N2O4/c10-5-8(9(12)13)6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)/t8-/m0/s1
• InChIKey: KABVBULYAZTSON-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-amino-2-(4-nitrophenyl)propanoic acid
• IUPAC Traditional name: (2R)-3-amino-2-(4-nitrophenyl)propanoic acid
• Synonyms: (R)-3-(p-Nitrophenyl)-beta-alanine

Database IDs

• CAS Number: 501120-99-6
• PubChem SID: 180679408
• PubChem CID: 46911822

CALCULATED PROPERTIES

• Acid pKa: 2.7759078
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5569578
• LogD (pH = 7.4): -1.5579171
• Log P: -1.5565381
• Molar Refractivity: 51.6928 cm^3
• Polarizability: 19.837263 Å^3
• Polar Surface Area: 106.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%