1-[2-(methoxycarbonyl)-4-nitrophenyl]azetidine-3-carboxylic acid

• ChemBase ID: 51241
• Molecular Formular: C12H12N2O6
• Molecular Mass: 280.23348
• Monoisotopic Mass: 280.06953611
• SMILES: N1(c2c(cc([N+](=O)[O-])cc2)C(=O)OC)CC(C1)C(=O)O
• Canonical SMILES: COC(=O)c1cc(ccc1N1CC(C1)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C12H12N2O6/c1-20-12(17)9-4-8(14(18)19)2-3-10(9)13-5-7(6-13)11(15)16/h2-4,7H,5-6H2,1H3,(H,15,16)
• InChIKey: NGIBJEIJISGYIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(methoxycarbonyl)-4-nitrophenyl]azetidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(methoxycarbonyl)-4-nitrophenyl]azetidine-3-carboxylic acid
• Synonyms: 1-[2-(Methoxycarbonyl)-4-nitrophenyl]-3-azetanecarboxylic acid; 1-[2-(Methoxycarbonyl)-4-nitrophenyl]azetane-3-carboxylic acid; 1-[2-(Methoxycarbonyl)-4-nitrophenyl]azetidine-3-carboxylic acid 95+%

Database IDs

• MDL Number: MFCD16140290
• PubChem SID: 162056004
• PubChem CID: 49757529

CALCULATED PROPERTIES

• Acid pKa: 3.1252248
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8266672
• LogD (pH = 7.4): -1.937158
• Log P: 1.520539
• Molar Refractivity: 68.7085 cm^3
• Polarizability: 25.119686 Å^3
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180 °C; 178-180°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%