2-(azetidin-3-yl)-1H-1,3-benzodiazole

• ChemBase ID: 115950
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: c1(nc2c([nH]1)cccc2)C1CNC1
• Canonical SMILES: N1CC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C10H11N3/c1-2-4-9-8(3-1)12-10(13-9)7-5-11-6-7/h1-4,7,11H,5-6H2,(H,12,13)
• InChIKey: UEPRLXODFILGGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azetidin-3-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(azetidin-3-yl)-1H-1,3-benzodiazole
• Synonyms: 2-(3-azetidinyl)-1H-benzimidazole; 2-azetidin-3-yl-1H-benzimidazole dihydrocloride

Database IDs

• CAS Number: 1234710-00-9
• MDL Number: MFCD20528834
• PubChem SID: 162107013
• PubChem CID: 52903630

CALCULATED PROPERTIES

• Acid pKa: 12.159221
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4208074
• LogD (pH = 7.4): -1.1926877
• Log P: 0.9088242
• Molar Refractivity: 50.3308 cm^3
• Polarizability: 20.927938 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.696

Product Information

• Purity: 95%
• Salt Data: 2 HCl