[1-benzyl-4-(hydroxymethyl)azetidin-2-yl]methanol

• ChemBase ID: 64041
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: N1(Cc2ccccc2)C(CO)CC1CO
• Canonical SMILES: OCC1CC(N1Cc1ccccc1)CO
• InChI: InChI=1S/C12H17NO2/c14-8-11-6-12(9-15)13(11)7-10-4-2-1-3-5-10/h1-5,11-12,14-15H,6-9H2
• InChIKey: STVDKEPRJUNWSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-benzyl-4-(hydroxymethyl)azetidin-2-yl]methanol
• IUPAC Traditional name: [1-benzyl-4-(hydroxymethyl)azetidin-2-yl]methanol
• Synonyms: (1-Benzylazetidine-2,4-diyl)dimethanol

Database IDs

• CAS Number: 127310-66-1
• MDL Number: MFCD17215364
• PubChem SID: 162029780
• PubChem CID: 14654425

CALCULATED PROPERTIES

• Acid pKa: 14.807431
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1692915
• LogD (pH = 7.4): -0.39718303
• Log P: 0.5424075
• Molar Refractivity: 59.4221 cm^3
• Polarizability: 23.409897 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%