4,5-dibromo-N-(3-hydroxypropyl)-1H-pyrrole-2-carboxamide

• ChemBase ID: 39881
• Molecular Formular: C8H10Br2N2O2
• Molecular Mass: 325.9852
• Monoisotopic Mass: 323.91090157
• SMILES: c1([nH]c(c(c1)Br)Br)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1[nH]c(c(c1)Br)Br
• InChI: InChI=1S/C8H10Br2N2O2/c9-5-4-6(12-7(5)10)8(14)11-2-1-3-13/h4,12-13H,1-3H2,(H,11,14)
• InChIKey: UAVIBMSTKCBELE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dibromo-N-(3-hydroxypropyl)-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 4,5-dibromo-N-(3-hydroxypropyl)-1H-pyrrole-2-carboxamide
• Synonyms: 4,5-Dibromo-N'-(3-hydroxyprop-1-yl)-1H-pyrrole-2-carboxamide; 4,5-Dibromo-2-[(3-hydroxyprop-1-yl)carbamoyl]-1H-pyrrole; 4,5-Dibromo-N-(3-hydroxypropyl)-1H-pyrrole-2-carboxamide

Database IDs

• MDL Number: MFCD06200910
• PubChem SID: 161003188
• PubChem CID: 2763349

CALCULATED PROPERTIES

• Acid pKa: 10.150982
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.65515727
• LogD (pH = 7.4): 0.6544904
• Log P: 0.6551659
• Molar Refractivity: 60.8547 cm^3
• Polarizability: 23.172932 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162 °C; 160-162°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%