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

• ChemBase ID: 43080
• Molecular Formular: C12H12ClN3O2
• Molecular Mass: 265.69558
• Monoisotopic Mass: 265.06180432
• SMILES: c1(c(cc(n2cncc2)cc1)Cl)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1ccc(cc1Cl)n1cncc1
• InChI: InChI=1S/C12H12ClN3O2/c13-11-7-9(16-5-3-14-8-16)1-2-10(11)12(18)15-4-6-17/h1-3,5,7-8,17H,4,6H2,(H,15,18)
• InChIKey: MJHLWQVUMJSRCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09152729
• PubChem SID: 162047843
• PubChem CID: 24213772

CALCULATED PROPERTIES

• Acid pKa: 14.08537
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7075026
• LogD (pH = 7.4): -0.104545146
• Log P: -0.0666
• Molar Refractivity: 79.0786 cm^3
• Polarizability: 26.467377 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170 °C; 168-170°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%