tert-butyl 2-amino-2-(azetidin-3-yl)acetate hydrochloride

• ChemBase ID: 300990
• Molecular Formular: C9H19ClN2O2
• Molecular Mass: 222.71236
• Monoisotopic Mass: 222.11350554
• SMILES: Cl.C(=O)(OC(C)(C)C)C(C1CNC1)N
• Canonical SMILES: NC(C(=O)OC(C)(C)C)C1CNC1.Cl
• InChI: InChI=1S/C9H18N2O2.ClH/c1-9(2,3)13-8(12)7(10)6-4-11-5-6;/h6-7,11H,4-5,10H2,1-3H3;1H
• InChIKey: BXNDAHLWSAAYEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-amino-2-(azetidin-3-yl)acetate hydrochloride
• IUPAC Traditional name: tert-butyl 2-amino-2-(azetidin-3-yl)acetate hydrochloride
• Synonyms: tert-Butyl 3-azetidinylmethylcarbamate hydrochloride; 3-(Boc-aminomethyl)azetidine hydrochloride

Database IDs

• CAS Number: 91188-15-7
• MDL Number: MFCD01861760

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.749434
• LogD (pH = 7.4): -2.5829852
• Log P: -0.21780808
• Molar Refractivity: 49.6362 cm^3
• Polarizability: 20.40019 Å^3
• Polar Surface Area: 64.35 Å^2

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%