4-(azetidin-3-yloxy)benzoic acid

• ChemBase ID: 308155
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: C(=O)(c1ccc(OC2CNC2)cc1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)OC1CNC1
• InChI: InChI=1S/C10H11NO3/c12-10(13)7-1-3-8(4-2-7)14-9-5-11-6-9/h1-4,9,11H,5-6H2,(H,12,13)
• InChIKey: UFMKHHCJVJXUGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azetidin-3-yloxy)benzoic acid
• IUPAC Traditional name: 4-(azetidin-3-yloxy)benzoic acid
• Synonyms: 4-(3-azetidinyloxy)benzoic acid

Database IDs

• CAS Number: 1015846-55-5
• MDL Number: MFCD09971276

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4898893
• LogD (pH = 7.4): -1.4922612
• Log P: -1.4753587
• Molar Refractivity: 50.203 cm^3
• Polarizability: 19.670921 Å^3
• Polar Surface Area: 58.56 Å^2