3-bromo-1-methylpyrrolidine

• ChemBase ID: 294883
• Molecular Formular: C5H10BrN
• Molecular Mass: 164.0436
• Monoisotopic Mass: 162.99966133
• SMILES: CN1CCC(Br)C1
• Canonical SMILES: CN1CCC(C1)Br
• InChI: InChI=1S/C5H10BrN/c1-7-3-2-5(6)4-7/h5H,2-4H2,1H3
• InChIKey: ZHUYTHOKJZSZQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-methylpyrrolidine
• IUPAC Traditional name: 3-bromo-1-methylpyrrolidine
• Synonyms: 3-Bromo-1-methylpyrrolidine

Database IDs

• CAS Number: 10603-45-9
• MDL Number: MFCD12755877
• PubChem SID: 180680414
• PubChem CID: 13726279

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.2049475
• LogD (pH = 7.4): 0.5038896
• Log P: 0.9883564
• Molar Refractivity: 34.8815 cm^3
• Polarizability: 13.481619 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%