3-(propan-2-yloxy)azetidine hydrochloride

• ChemBase ID: 248336
• Molecular Formular: C6H14ClNO
• Molecular Mass: 151.63446
• Monoisotopic Mass: 151.07639175
• SMILES: N1CC(OC(C)C)C1.Cl
• Canonical SMILES: CC(OC1CNC1)C.Cl
• InChI: InChI=1S/C6H13NO.ClH/c1-5(2)8-6-3-7-4-6;/h5-7H,3-4H2,1-2H3;1H
• InChIKey: QSKVFUMEPLXIRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yloxy)azetidine hydrochloride
• IUPAC Traditional name: 3-isopropoxyazetidine hydrochloride
• Synonyms: 3-(propan-2-yloxy)azetidine hydrochloride; 3-ISOPROPOXY-AZETIDINE HYDROCHLORIDE

Database IDs

• CAS Number: 871657-49-7
• MDL Number: MFCD06804558
• PubChem SID: 164304246
• PubChem CID: 53249190

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.53296
• LogD (pH = 7.4): -0.9600745
• Log P: 0.42177114
• Molar Refractivity: 32.6055 cm^3
• Polarizability: 13.269628 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.795

Product Information

• Purity: 95%; 98%