tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate

• ChemBase ID: 54957
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: N1(CC(C1)CO)C(=O)OC(C)(C)C
• Canonical SMILES: OCC1CN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C9H17NO3/c1-9(2,3)13-8(12)10-4-7(5-10)6-11/h7,11H,4-6H2,1-3H3
• InChIKey: HXRDRJKAEYHOBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate
• Synonyms: 1-Boc-azetidine-3-yl methanol; tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate; 1-Boc-Azetidine-3-yl-methanol

Database IDs

• CAS Number: 142253-56-3
• MDL Number: MFCD06656141
• PubChem SID: 162059720
• PubChem CID: 10583745

CALCULATED PROPERTIES

• Acid pKa: 15.389356
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.28247347
• LogD (pH = 7.4): 0.28247347
• Log P: 0.28247347
• Molar Refractivity: 48.5692 cm^3
• Polarizability: 19.142935 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.477

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 96%; 97%