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

• ChemBase ID: 796589
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: C(=O)(C[C@H](c1cc(ccc1)[N+](=O)[O-])N)O
• Canonical SMILES: OC(=O)C[C@H](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)/t8-/m1/s1
• InChIKey: SJBFILRQMRECCK-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 787544-61-0

CALCULATED PROPERTIES

• Acid pKa: 2.8895156
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4497072
• LogD (pH = 7.4): -1.4524517
• Log P: -1.4492037
• Molar Refractivity: 51.3061 cm^3
• Polarizability: 19.836767 Å^3
• Polar Surface Area: 106.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%