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

• ChemBase ID: 799397
• Molecular Formular: C9H19ClN2O2
• Molecular Mass: 222.71236
• Monoisotopic Mass: 222.11350554
• SMILES: Cl.C1(CN(C1)CN)C(=O)OC(C)(C)C
• Canonical SMILES: NCN1CC(C1)C(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C9H18N2O2.ClH/c1-9(2,3)13-8(12)7-4-11(5-7)6-10;/h7H,4-6,10H2,1-3H3;1H
• InChIKey: MYGTYEDYDATQBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 91188-15-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3916802
• LogD (pH = 7.4): -0.73314893
• Log P: 0.19892853
• Molar Refractivity: 50.194 cm^3
• Polarizability: 20.40019 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%