1-ethylazetidin-3-ol hydrochloride

• ChemBase ID: 63449
• Molecular Formular: C5H12ClNO
• Molecular Mass: 137.60788
• Monoisotopic Mass: 137.06074169
• SMILES: Cl.OC1CN(C1)CC
• Canonical SMILES: CCN1CC(C1)O.Cl
• InChI: InChI=1S/C5H11NO.ClH/c1-2-6-3-5(7)4-6;/h5,7H,2-4H2,1H3;1H
• InChIKey: YLCXUMVXZXALMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethylazetidin-3-ol hydrochloride
• IUPAC Traditional name: 1-ethylazetidin-3-ol hydrochloride
• Synonyms: 3-Hydroxy-1-ethylazetidine hydrochloride

Database IDs

• CAS Number: 35995-21-2
• MDL Number: MFCD17016029
• PubChem SID: 162029188
• PubChem CID: 57415896

CALCULATED PROPERTIES

• Acid pKa: 14.793842
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2850094
• LogD (pH = 7.4): -0.63191265
• Log P: -0.25488245
• Molar Refractivity: 28.7302 cm^3
• Polarizability: 11.356206 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%