N-(2,5-dimethyl-1H-pyrrol-1-yl)-4-hydroxybenzamide

• ChemBase ID: 241564
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: n1(NC(=O)c2ccc(cc2)O)c(ccc1C)C
• Canonical SMILES: Oc1ccc(cc1)C(=O)Nn1c(C)ccc1C
• InChI: InChI=1S/C13H14N2O2/c1-9-3-4-10(2)15(9)14-13(17)11-5-7-12(16)8-6-11/h3-8,16H,1-2H3,(H,14,17)
• InChIKey: ITIABCNIUVFWHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-dimethyl-1H-pyrrol-1-yl)-4-hydroxybenzamide
• IUPAC Traditional name: N-(2,5-dimethylpyrrol-1-yl)-4-hydroxybenzamide
• Synonyms: N-(2,5-dimethyl-1H-pyrrol-1-yl)-4-hydroxybenzamide

Database IDs

• CAS Number: 37034-69-8
• MDL Number: MFCD04149513
• PubChem SID: 164297474
• PubChem CID: 895406

CALCULATED PROPERTIES

• Acid pKa: 8.556771
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7439107
• LogD (pH = 7.4): 1.7152324
• Log P: 1.744289
• Molar Refractivity: 68.0442 cm^3
• Polarizability: 24.776068 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.629

Product Information

• Purity: 95%