tert-butyl 1-aminoazetidine-3-carboxylate hydrochloride

• ChemBase ID: 287670
• Molecular Formular: C8H17ClN2O2
• Molecular Mass: 208.68578
• Monoisotopic Mass: 208.09785547
• SMILES: Cl.C(=O)(OC(C)(C)C)C1CN(C1)N
• Canonical SMILES: NN1CC(C1)C(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C8H16N2O2.ClH/c1-8(2,3)12-7(11)6-4-10(9)5-6;/h6H,4-5,9H2,1-3H3;1H
• InChIKey: ASSVNYSTMPQWRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1-aminoazetidine-3-carboxylate hydrochloride
• IUPAC Traditional name: tert-butyl 1-aminoazetidine-3-carboxylate hydrochloride
• Synonyms: 3-Boc-Aminoazetidine hydrochloride

Database IDs

• CAS Number: 217806-26-3
• MDL Number: MFCD09839423
• PubChem SID: 180673201
• PubChem CID: 53442715

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6557429
• LogD (pH = 7.4): -0.18342513
• Log P: -0.17237826
• Molar Refractivity: 46.6241 cm^3
• Polarizability: 18.367752 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%