1-(4-nitrophenyl)azetidine-3-carboxylic acid

• ChemBase ID: 290643
• Molecular Formular: C10H10N2O4
• Molecular Mass: 222.1974
• Monoisotopic Mass: 222.06405681
• SMILES: O=C(C1CN(c2ccc([N+](=O)[O-])cc2)C1)O
• Canonical SMILES: OC(=O)C1CN(C1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H10N2O4/c13-10(14)7-5-11(6-7)8-1-3-9(4-2-8)12(15)16/h1-4,7H,5-6H2,(H,13,14)
• InChIKey: RACDUYKKXZNEMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)azetidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-nitrophenyl)azetidine-3-carboxylic acid
• Synonyms: 1-(4-Nitrophenyl)azetidine-3-carboxylic acid

Database IDs

• CAS Number: 887595-98-4
• PubChem SID: 180676174
• PubChem CID: 64259889

CALCULATED PROPERTIES

• Acid pKa: 3.5185096
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4568139
• LogD (pH = 7.4): -1.8527136
• Log P: 1.5170621
• Molar Refractivity: 55.679 cm^3
• Polarizability: 20.595776 Å^3
• Polar Surface Area: 83.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%