4-bromo-N-{3-[(methylamino)methyl]phenyl}-1H-pyrrole-2-carboxamide hydrochloride

• ChemBase ID: 269131
• Molecular Formular: C13H15BrClN3O
• Molecular Mass: 344.6347
• Monoisotopic Mass: 343.0087018
• SMILES: c1(C(=O)Nc2cc(CNC)ccc2)cc(c[nH]1)Br.Cl
• Canonical SMILES: CNCc1cccc(c1)NC(=O)c1[nH]cc(c1)Br.Cl
• InChI: InChI=1S/C13H14BrN3O.ClH/c1-15-7-9-3-2-4-11(5-9)17-13(18)12-6-10(14)8-16-12;/h2-6,8,15-16H,7H2,1H3,(H,17,18);1H
• InChIKey: GUIMQKMUCZZCON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-{3-[(methylamino)methyl]phenyl}-1H-pyrrole-2-carboxamide hydrochloride
• IUPAC Traditional name: 4-bromo-N-{3-[(methylamino)methyl]phenyl}-1H-pyrrole-2-carboxamide hydrochloride
• Synonyms: 4-bromo-N-{3-[(methylamino)methyl]phenyl}-1H-pyrrole-2-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD16990627
• PubChem SID: 164325041
• PubChem CID: 50988530

CALCULATED PROPERTIES

• Acid pKa: 11.801625
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.7325451
• LogD (pH = 7.4): 0.5533049
• Log P: 2.3921173
• Molar Refractivity: 77.0986 cm^3
• Polarizability: 28.6113 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.222

Product Information

• Purity: 95%