(4-bromo-1-methyl-1H-pyrrol-2-yl)methanamine

• ChemBase ID: 285654
• Molecular Formular: C6H9BrN2
• Molecular Mass: 189.05306
• Monoisotopic Mass: 187.9949103
• SMILES: n1(c(cc(c1)Br)CN)C
• Canonical SMILES: Cn1cc(cc1CN)Br
• InChI: InChI=1S/C6H9BrN2/c1-9-4-5(7)2-6(9)3-8/h2,4H,3,8H2,1H3
• InChIKey: QILWHSFHANZQBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromo-1-methyl-1H-pyrrol-2-yl)methanamine
• IUPAC Traditional name: (4-bromo-1-methylpyrrol-2-yl)methanamine
• Synonyms: (4-bromo-1-methyl-1H-pyrrol-2-yl)methanamine

Database IDs

• MDL Number: MFCD21602603
• PubChem SID: 180671185
• PubChem CID: 71695454

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.7971928
• LogD (pH = 7.4): -0.4434105
• Log P: 1.0913281
• Molar Refractivity: 41.6872 cm^3
• Polarizability: 15.976409 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.085

Product Information

• Purity: 95%