[3-(hydroxymethyl)-1-(1-phenylethyl)azetidin-3-yl]methanol

• ChemBase ID: 117138
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: N1(CC(C1)(CO)CO)C(c1ccccc1)C
• Canonical SMILES: OCC1(CO)CN(C1)C(c1ccccc1)C
• InChI: InChI=1S/C13H19NO2/c1-11(12-5-3-2-4-6-12)14-7-13(8-14,9-15)10-16/h2-6,11,15-16H,7-10H2,1H3
• InChIKey: JELLGOQTZIVOHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(hydroxymethyl)-1-(1-phenylethyl)azetidin-3-yl]methanol
• IUPAC Traditional name: [3-(hydroxymethyl)-1-(1-phenylethyl)azetidin-3-yl]methanol
• Synonyms: [1-(1-phenylethyl)azetidine-3,3-diyl]dimethanol hydrochloride

Database IDs

• PubChem SID: 162107172
• PubChem CID: 20029141

CALCULATED PROPERTIES

• Acid pKa: 14.66111
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.55553
• LogD (pH = 7.4): 0.15097727
• Log P: 0.62978524
• Molar Refractivity: 64.2246 cm^3
• Polarizability: 25.252438 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.85

Product Information

• Purity: 95+%
• Salt Data: HCl