tert-butyl 3-(methylamino)azetidine-1-carboxylate hydrochloride

• ChemBase ID: 54946
• Molecular Formular: C9H19ClN2O2
• Molecular Mass: 222.71236
• Monoisotopic Mass: 222.11350554
• SMILES: N1(CC(C1)NC)C(=O)OC(C)(C)C.Cl
• Canonical SMILES: CNC1CN(C1)C(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C9H18N2O2.ClH/c1-9(2,3)13-8(12)11-5-7(6-11)10-4;/h7,10H,5-6H2,1-4H3;1H
• InChIKey: WMQSDINBYLHPTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(methylamino)azetidine-1-carboxylate hydrochloride
• IUPAC Traditional name: tert-butyl 3-(methylamino)azetidine-1-carboxylate hydrochloride
• Synonyms: 1-Boc-3-(methylamino)azetidine hydrochloride

Database IDs

• CAS Number: 454703-20-9
• MDL Number: MFCD08752496
• PubChem SID: 162059709
• PubChem CID: 46738175

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.36648
• LogD (pH = 7.4): -0.82014614
• Log P: 0.6141533
• Molar Refractivity: 50.1141 cm^3
• Polarizability: 20.017399 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%