3-(tert-butoxy)azetidine hydrochloride

• ChemBase ID: 236200
• Molecular Formular: C7H16ClNO
• Molecular Mass: 165.66104
• Monoisotopic Mass: 165.09204182
• SMILES: N1CC(OC(C)(C)C)C1.Cl
• Canonical SMILES: CC(OC1CNC1)(C)C.Cl
• InChI: InChI=1S/C7H15NO.ClH/c1-7(2,3)9-6-4-8-5-6;/h6,8H,4-5H2,1-3H3;1H
• InChIKey: DGCQCDRPWGBFON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tert-butoxy)azetidine hydrochloride
• IUPAC Traditional name: 3-(tert-butoxy)azetidine hydrochloride
• Synonyms: 3-(tert-butoxy)azetidine hydrochloride

Database IDs

• MDL Number: MFCD22196535
• PubChem SID: 164292110
• PubChem CID: 71755657

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2517848
• LogD (pH = 7.4): -0.67832816
• Log P: 0.7023478
• Molar Refractivity: 37.2437 cm^3
• Polarizability: 15.112169 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 1.194

Product Information

• Purity: 95%