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

• ChemBase ID: 289204
• Molecular Formular: C9H19ClN2O2
• Molecular Mass: 222.71236
• Monoisotopic Mass: 222.11350554
• SMILES: Cl.CC(C)(C)OC(=O)N1CC(CN)C1
• Canonical SMILES: NCC1CN(C1)C(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C9H18N2O2.ClH/c1-9(2,3)13-8(12)11-5-7(4-10)6-11;/h7H,4-6,10H2,1-3H3;1H
• InChIKey: XJTMMJUCRQWXCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1173206-71-7
• PubChem SID: 180674735
• PubChem CID: 45072199

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8315692
• LogD (pH = 7.4): -2.08886
• Log P: 0.17559168
• Molar Refractivity: 50.2267 cm^3
• Polarizability: 20.017399 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%