4-bromo-N-[2-(dimethylamino)ethyl]-1H-pyrrole-2-carboxamide

• ChemBase ID: 241539
• Molecular Formular: C9H14BrN3O
• Molecular Mass: 260.13096
• Monoisotopic Mass: 259.03202408
• SMILES: c1(cc(c[nH]1)Br)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1[nH]cc(c1)Br)C
• InChI: InChI=1S/C9H14BrN3O/c1-13(2)4-3-11-9(14)8-5-7(10)6-12-8/h5-6,12H,3-4H2,1-2H3,(H,11,14)
• InChIKey: KJVDBWYKTOQMBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-[2-(dimethylamino)ethyl]-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 4-bromo-N-[2-(dimethylamino)ethyl]-1H-pyrrole-2-carboxamide
• Synonyms: 4-bromo-N-[2-(dimethylamino)ethyl]-1H-pyrrole-2-carboxamide

Database IDs

• MDL Number: MFCD12145171
• PubChem SID: 164297449
• PubChem CID: 43410867

CALCULATED PROPERTIES

• Acid pKa: 12.392636
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0529099
• LogD (pH = 7.4): -0.3043322
• Log P: 0.8348446
• Molar Refractivity: 60.3113 cm^3
• Polarizability: 22.630222 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.476

Product Information

• Purity: 95%