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

• ChemBase ID: 285392
• Molecular Formular: C5H7BrN2
• Molecular Mass: 175.02648
• Monoisotopic Mass: 173.97926023
• SMILES: [nH]1c(cc(c1)Br)CN
• Canonical SMILES: NCc1cc(c[nH]1)Br
• InChI: InChI=1S/C5H7BrN2/c6-4-1-5(2-7)8-3-4/h1,3,8H,2,7H2
• InChIKey: NGPSXQJWPGUSRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20731250
• PubChem SID: 180670923
• PubChem CID: 56828153

CALCULATED PROPERTIES

• Acid pKa: 15.787343
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -2.0265892
• LogD (pH = 7.4): -0.6864222
• Log P: 0.8676521
• Molar Refractivity: 36.7905 cm^3
• Polarizability: 14.242747 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 0.787

Product Information

• Purity: 95%