3-(6-nitro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid

• ChemBase ID: 249778
• Molecular Formular: C10H8N2O6
• Molecular Mass: 252.18032
• Monoisotopic Mass: 252.03823599
• SMILES: c1(=O)n(c2c(o1)cc([N+](=O)[O-])cc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1c(=O)oc2c1ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C10H8N2O6/c13-9(14)3-4-11-7-2-1-6(12(16)17)5-8(7)18-10(11)15/h1-2,5H,3-4H2,(H,13,14)
• InChIKey: UJEWPPYUQITRIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-nitro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid
• IUPAC Traditional name: 3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
• Synonyms: 3-(6-nitro-2-oxo-1,3-benzoxazol-3(2H)-yl)propanoic acid

Database IDs

• CAS Number: 17124-57-1
• MDL Number: MFCD07323947
• PubChem SID: 164305688
• PubChem CID: 4962674

CALCULATED PROPERTIES

• Acid pKa: 2.843051
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7525761
• LogD (pH = 7.4): -2.6398418
• Log P: 0.8506729
• Molar Refractivity: 57.4888 cm^3
• Polarizability: 21.492834 Å^3
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 141°C
• Hydrophobicity(logP): 0.668

Product Information

• Purity: 95%