tert-butyl 2-(aminomethyl)azetidine-1-carboxylate

• ChemBase ID: 70989
• Molecular Formular: C9H18N2O2
• Molecular Mass: 186.25142
• Monoisotopic Mass: 186.13682783
• SMILES: N1(C(CC1)CN)C(=O)OC(C)(C)C
• Canonical SMILES: NCC1CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-5-4-7(11)6-10/h7H,4-6,10H2,1-3H3
• InChIKey: XTIGSUFOTRCYOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(aminomethyl)azetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(aminomethyl)azetidine-1-carboxylate
• Synonyms: tert-Butyl 2-(aminomethyl)azetidine-1-carboxylate

Database IDs

• CAS Number: 939760-37-9
• MDL Number: MFCD08544502
• PubChem SID: 162036697
• PubChem CID: 16244613

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7019773
• LogD (pH = 7.4): -1.5150285
• Log P: 0.24153264
• Molar Refractivity: 50.2049 cm^3
• Polarizability: 20.017399 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%