4-(6-nitro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)butanoic acid

• ChemBase ID: 249948
• Molecular Formular: C11H10N2O6
• Molecular Mass: 266.2069
• Monoisotopic Mass: 266.05388605
• SMILES: c1(=O)n(c2c(o1)cc([N+](=O)[O-])cc2)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCn1c(=O)oc2c1ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C11H10N2O6/c14-10(15)2-1-5-12-8-4-3-7(13(17)18)6-9(8)19-11(12)16/h3-4,6H,1-2,5H2,(H,14,15)
• InChIKey: HSELHMHPLWKBID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-nitro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)butanoic acid
• IUPAC Traditional name: 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoic acid
• Synonyms: 4-(6-nitro-2-oxo-1,3-benzoxazol-3(2H)-yl)butanoic acid

Database IDs

• CAS Number: 42142-70-1
• MDL Number: MFCD07329993
• PubChem SID: 164305858
• PubChem CID: 4962806

CALCULATED PROPERTIES

• Acid pKa: 3.114151
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2181677
• LogD (pH = 7.4): -2.320032
• Log P: 1.1393341
• Molar Refractivity: 62.2438 cm^3
• Polarizability: 23.298748 Å^3
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 183°C
• Hydrophobicity(logP): 0.943

Product Information

• Purity: 95%