N-(2-aminoethyl)-4,5-dibromo-1-methyl-1H-pyrrole-2-carboxamide

• ChemBase ID: 255147
• Molecular Formular: C8H11Br2N3O
• Molecular Mass: 325.00044
• Monoisotopic Mass: 322.92688599
• SMILES: n1(c(cc(c1Br)Br)C(=O)NCCN)C
• Canonical SMILES: NCCNC(=O)c1cc(c(n1C)Br)Br
• InChI: InChI=1S/C8H11Br2N3O/c1-13-6(4-5(9)7(13)10)8(14)12-3-2-11/h4H,2-3,11H2,1H3,(H,12,14)
• InChIKey: CTPZYAIWMMFGQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-4,5-dibromo-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-(2-aminoethyl)-4,5-dibromo-1-methylpyrrole-2-carboxamide
• Synonyms: N-(2-aminoethyl)-4,5-dibromo-1-methyl-1H-pyrrole-2-carboxamide

Database IDs

• MDL Number: MFCD09971454
• PubChem SID: 164311057
• PubChem CID: 28819173

CALCULATED PROPERTIES

• Acid pKa: 15.031666
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.229734
• LogD (pH = 7.4): -1.0357628
• Log P: 0.7120004
• Molar Refractivity: 62.5435 cm^3
• Polarizability: 23.874582 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.695

Product Information

• Purity: 95%