azetidin-3-ylmethanol

• ChemBase ID: 65186
• Molecular Formular: C4H9NO
• Molecular Mass: 87.12036
• Monoisotopic Mass: 87.06841391
• SMILES: C1(CNC1)CO
• Canonical SMILES: OCC1CNC1
• InChI: InChI=1S/C4H9NO/c6-3-4-1-5-2-4/h4-6H,1-3H2
• InChIKey: GNVWVYIAQBJHGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azetidin-3-ylmethanol
• IUPAC Traditional name: azetidin-3-ylmethanol
• Synonyms: Azetidin-3-ylmethanol

Database IDs

• CAS Number: 95849-02-8
• MDL Number: MFCD08703352
• PubChem SID: 162030925
• PubChem CID: 13400658

CALCULATED PROPERTIES

• Acid pKa: 15.392183
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.220924
• LogD (pH = 7.4): -3.5366309
• Log P: -1.0007195
• Molar Refractivity: 23.5741 cm^3
• Polarizability: 9.517664 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%