tert-butyl N-(azetidin-3-ylmethyl)carbamate hydrochloride

• ChemBase ID: 79986
• Molecular Formular: C9H19ClN2O2
• Molecular Mass: 222.71236
• Monoisotopic Mass: 222.11350554
• SMILES: N1CC(C1)CNC(=O)OC(C)(C)C.Cl
• Canonical SMILES: O=C(OC(C)(C)C)NCC1CNC1.Cl
• InChI: InChI=1S/C9H18N2O2.ClH/c1-9(2,3)13-8(12)11-6-7-4-10-5-7;/h7,10H,4-6H2,1-3H3,(H,11,12);1H
• InChIKey: FLSTVGQJEDAWCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(azetidin-3-ylmethyl)carbamate hydrochloride
• IUPAC Traditional name: tert-butyl N-(azetidin-3-ylmethyl)carbamate hydrochloride
• Synonyms: tert-Butyl [(azetidin-3-yl)methyl]carbamate hydrochloride; 3-{[(tert-Butoxycarbonyl)amino]methyl}azetidine hydrochloride; 3-{[(tert-Butoxycarbonyl)amino]methyl}azetane hydrochloride; 3-(Aminomethyl)azetidine hydrochloride, 3-BOC protected; tert-Butyl (azetidin-3-ylmethyl)carbamate hydrochloride

Database IDs

• CAS Number: 1170108-38-9
• MDL Number: MFCD08752583
• PubChem SID: 162044749
• PubChem CID: 44118838

CALCULATED PROPERTIES

• Acid pKa: 15.680152
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.846547
• LogD (pH = 7.4): -2.3759017
• Log P: 0.384496
• Molar Refractivity: 50.1046 cm^3
• Polarizability: 20.017399 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%