1-(2-nitrophenyl)azetidine-3-carboxylic acid

• ChemBase ID: 293927
• Molecular Formular: C10H10N2O4
• Molecular Mass: 222.1974
• Monoisotopic Mass: 222.06405681
• SMILES: O=C(C1CN(c2ccccc2[N+](=O)[O-])C1)O
• Canonical SMILES: OC(=O)C1CN(C1)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C10H10N2O4/c13-10(14)7-5-11(6-7)8-3-1-2-4-9(8)12(15)16/h1-4,7H,5-6H2,(H,13,14)
• InChIKey: IVELCXUDFCVTMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-nitrophenyl)azetidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-nitrophenyl)azetidine-3-carboxylic acid
• Synonyms: 1-(2-Nitrophenyl)azetidine-3-carboxylic acid

Database IDs

• CAS Number: 887595-94-0
• PubChem SID: 180679458
• PubChem CID: 53402651

CALCULATED PROPERTIES

• Acid pKa: 3.5522392
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.42436427
• LogD (pH = 7.4): -1.8420633
• Log P: 1.5170621
• Molar Refractivity: 55.679 cm^3
• Polarizability: 20.59852 Å^3
• Polar Surface Area: 83.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%