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

• ChemBase ID: 245185
• Molecular Formular: C9H6N2O6
• Molecular Mass: 238.15374
• Monoisotopic Mass: 238.02258592
• SMILES: n1(c(=O)oc2c1ccc([N+](=O)[O-])c2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(=O)oc2c1ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C9H6N2O6/c12-8(13)4-10-6-2-1-5(11(15)16)3-7(6)17-9(10)14/h1-3H,4H2,(H,12,13)
• InChIKey: IAYXNJKBPWCTMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 19739-41-4
• MDL Number: MFCD06386687
• PubChem SID: 164301095
• PubChem CID: 2517634

CALCULATED PROPERTIES

• Acid pKa: 2.4736593
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2945082
• LogD (pH = 7.4): -2.8987381
• Log P: 0.61366016
• Molar Refractivity: 52.7894 cm^3
• Polarizability: 19.691944 Å^3
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 0.583

Product Information

• Purity: 95%