1-(thiophene-2-carbonyl)azetidine-3-carboxylic acid

• ChemBase ID: 117165
• Molecular Formular: C9H9NO3S
• Molecular Mass: 211.23766
• Monoisotopic Mass: 211.03031415
• SMILES: N1(C(=O)c2sccc2)CC(C1)C(=O)O
• Canonical SMILES: OC(=O)C1CN(C1)C(=O)c1cccs1
• InChI: InChI=1S/C9H9NO3S/c11-8(7-2-1-3-14-7)10-4-6(5-10)9(12)13/h1-3,6H,4-5H2,(H,12,13)
• InChIKey: VTUOLKLEXSFFTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophene-2-carbonyl)azetidine-3-carboxylic acid
• IUPAC Traditional name: 1-(thiophene-2-carbonyl)azetidine-3-carboxylic acid
• Synonyms: 1-(2-thienylcarbonyl)azetidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD20282281
• PubChem SID: 162102400
• PubChem CID: 64253320

CALCULATED PROPERTIES

• Acid pKa: 4.092859
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7406523
• LogD (pH = 7.4): -2.4235067
• Log P: 0.67990786
• Molar Refractivity: 50.6916 cm^3
• Polarizability: 19.127981 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.32

Product Information

• Purity: 95+%