3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

• ChemBase ID: 248708
• Molecular Formular: C10H8N2O5
• Molecular Mass: 236.18092
• Monoisotopic Mass: 236.04332137
• SMILES: [N+](=O)(c1c(C2=NOC(C2)C(=O)O)cccc1)[O-]
• Canonical SMILES: OC(=O)C1ON=C(C1)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C10H8N2O5/c13-10(14)9-5-7(11-17-9)6-3-1-2-4-8(6)12(15)16/h1-4,9H,5H2,(H,13,14)
• InChIKey: YNFNUXHAUWHDHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• IUPAC Traditional name: 3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• Synonyms: 3-(2-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD11203721
• PubChem SID: 164304618
• PubChem CID: 19863012

CALCULATED PROPERTIES

• Acid pKa: 2.7125812
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.319956
• LogD (pH = 7.4): -2.0200229
• Log P: 1.0642699
• Molar Refractivity: 56.0597 cm^3
• Polarizability: 20.936035 Å^3
• Polar Surface Area: 104.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.631

Product Information

• Purity: 95%