1-(propan-2-yl)azetidin-3-ol hydrochloride

• ChemBase ID: 63450
• Molecular Formular: C6H14ClNO
• Molecular Mass: 151.63446
• Monoisotopic Mass: 151.07639175
• SMILES: Cl.N1(C(C)C)CC(O)C1
• Canonical SMILES: CC(N1CC(C1)O)C.Cl
• InChI: InChI=1S/C6H13NO.ClH/c1-5(2)7-3-6(8)4-7;/h5-6,8H,3-4H2,1-2H3;1H
• InChIKey: MGGRXBSSEHLLTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)azetidin-3-ol hydrochloride
• IUPAC Traditional name: 1-isopropylazetidin-3-ol hydrochloride
• Synonyms: 3-Hydroxy-1-isopropylazetidine hydrochloride

Database IDs

• CAS Number: 54431-32-2
• MDL Number: MFCD00154136
• PubChem SID: 162029189
• PubChem CID: 12484290

CALCULATED PROPERTIES

• Acid pKa: 14.7927685
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.128841
• LogD (pH = 7.4): -0.39491594
• Log P: 0.16169256
• Molar Refractivity: 33.149 cm^3
• Polarizability: 13.196873 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%