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

• ChemBase ID: 117139
• Molecular Formular: C10H19NO2
• Molecular Mass: 185.26336
• Monoisotopic Mass: 185.14157885
• SMILES: N1(CC(C1)(CO)CO)C1CCCC1
• Canonical SMILES: OCC1(CO)CN(C1)C1CCCC1
• InChI: InChI=1S/C10H19NO2/c12-7-10(8-13)5-11(6-10)9-3-1-2-4-9/h9,12-13H,1-8H2
• InChIKey: PSKOXKVJYXNPAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107116
• PubChem CID: 71300276

CALCULATED PROPERTIES

• Acid pKa: 14.6611395
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.965912
• LogD (pH = 7.4): -1.203238
• Log P: -0.15656105
• Molar Refractivity: 51.6064 cm^3
• Polarizability: 20.459267 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.137

Product Information

• Purity: 95+%
• Salt Data: HCl