azetidin-3-ylmethanol hydrochloride

• ChemBase ID: 54956
• Molecular Formular: C4H10ClNO
• Molecular Mass: 123.5813
• Monoisotopic Mass: 123.04509163
• SMILES: C1C(CN1)CO.Cl
• Canonical SMILES: OCC1CNC1.Cl
• InChI: InChI=1S/C4H9NO.ClH/c6-3-4-1-5-2-4;/h4-6H,1-3H2;1H
• InChIKey: AQUVQGSNKVDBBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azetidin-3-ylmethanol hydrochloride
• IUPAC Traditional name: azetidin-3-ylmethanol hydrochloride
• Synonyms: Azetidin-3-ylmethanol hydrochloride; 3-(Hydroxymethyl)azetidine hydrochloride

Database IDs

• CAS Number: 928038-44-2
• MDL Number: MFCD09743446; MFCD08703352
• PubChem SID: 162059719
• PubChem CID: 24801400

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: 95%; 95+%