1-(2H-1,3-benzodioxole-5-carbonyl)azetidine-3-carboxylic acid

• ChemBase ID: 117169
• Molecular Formular: C12H11NO5
• Molecular Mass: 249.21944
• Monoisotopic Mass: 249.06372246
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)CC(C1)C(=O)O
• Canonical SMILES: OC(=O)C1CN(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H11NO5/c14-11(13-4-8(5-13)12(15)16)7-1-2-9-10(3-7)18-6-17-9/h1-3,8H,4-6H2,(H,15,16)
• InChIKey: ZGUPFVVRYMQLHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxole-5-carbonyl)azetidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2H-1,3-benzodioxole-5-carbonyl)azetidine-3-carboxylic acid
• Synonyms: 1-(1,3-benzodioxol-5-ylcarbonyl)azetidine-3-carboxylic acid

Database IDs

• PubChem SID: 162107123
• PubChem CID: 64254669

CALCULATED PROPERTIES

• Acid pKa: 3.2558205
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8344829
• LogD (pH = 7.4): -3.0448396
• Log P: 0.39025995
• Molar Refractivity: 59.5686 cm^3
• Polarizability: 22.924253 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.205

Product Information

• Purity: 95+%