tert-butyl 3-(4-bromo-1H-pyrazol-1-yl)azetidine-1-carboxylate

• ChemBase ID: 270291
• Molecular Formular: C11H16BrN3O2
• Molecular Mass: 302.16764
• Monoisotopic Mass: 301.04258877
• SMILES: n1(C2CN(C(=O)OC(C)(C)C)C2)ncc(c1)Br
• Canonical SMILES: O=C(N1CC(C1)n1ncc(c1)Br)OC(C)(C)C
• InChI: InChI=1S/C11H16BrN3O2/c1-11(2,3)17-10(16)14-6-9(7-14)15-5-8(12)4-13-15/h4-5,9H,6-7H2,1-3H3
• InChIKey: DYBIXDJMIONIDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(4-bromo-1H-pyrazol-1-yl)azetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(4-bromopyrazol-1-yl)azetidine-1-carboxylate
• Synonyms: tert-butyl 3-(4-bromo-1H-pyrazol-1-yl)azetidine-1-carboxylate

Database IDs

• MDL Number: MFCD17480368
• PubChem SID: 164326201
• PubChem CID: 50986398

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9768696
• LogD (pH = 7.4): 1.97689
• Log P: 1.9768903
• Molar Refractivity: 78.0049 cm^3
• Polarizability: 25.988674 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.732

Product Information

• Purity: 95%