N-(2-hydroxyethyl)-4-(1H-imidazol-1-yl)benzamide

• ChemBase ID: 43247
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: n1(cncc1)c1ccc(C(=O)NCCO)cc1
• Canonical SMILES: OCCNC(=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C12H13N3O2/c16-8-6-14-12(17)10-1-3-11(4-2-10)15-7-5-13-9-15/h1-5,7,9,16H,6,8H2,(H,14,17)
• InChIKey: IVCZEZZYMPELQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-4-(1H-imidazol-1-yl)benzamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-4-(imidazol-1-yl)benzamide
• Synonyms: N-(2-hydroxyethyl)-4-(1H-imidazol-1-yl)benzenecarboxamide; N-(2-Hydroxyethyl)-4-(1H-imidazol-1-yl)-benzenecarboxamide

Database IDs

• MDL Number: MFCD09607920
• PubChem SID: 162048010
• PubChem CID: 24213805

CALCULATED PROPERTIES

• Acid pKa: 15.233132
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2256359
• LogD (pH = 7.4): -0.6225761
• Log P: -0.5846
• Molar Refractivity: 74.2738 cm^3
• Polarizability: 24.549904 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177 °C; 175-177°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%