5-(4-fluorobenzoyl)-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 157424
• Molecular Formular: C14H10FN3O
• Molecular Mass: 255.2471032
• Monoisotopic Mass: 255.08079018
• SMILES: c1cc(ccc1C(=O)c1ccc2c(c1)nc([nH]2)N)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)c1ccc2c(c1)nc([nH]2)N
• InChI: InChI=1S/C14H10FN3O/c15-10-4-1-8(2-5-10)13(19)9-3-6-11-12(7-9)18-14(16)17-11/h1-7H,(H3,16,17,18)
• InChIKey: WINHLTQNRABBSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorobenzoyl)-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 5-(4-fluorobenzoyl)-1H-1,3-benzodiazol-2-amine
• Synonyms: (2-Amino-1H-benzoimidazol-5-yl)-(4-fluoro-phenyl)-methanone; 2-Amino-5-(4-fluorobenzoyl)-1H-benzimidazole; Hydrolyzed flubendazole; 2-Aminoflubendazole; (2-氨基-1H-苯并咪唑-5-基)-(4-氟苯基)-甲酮; 2-氨基-5-(4-氟苯甲酰基)-1H-苯并咪唑; 水解氟苯达唑; 2-氨基氟苯哒唑

Database IDs

• CAS Number: 82050-13-3
• MDL Number: MFCD11975216
• Beilstein Number: 8849496
• PubChem SID: 162251561
• PubChem CID: 57358774

CALCULATED PROPERTIES

• Acid pKa: 12.012604
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4501755
• LogD (pH = 7.4): 2.4975562
• Log P: 2.716883
• Molar Refractivity: 69.9341 cm^3
• Polarizability: 27.07462 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C14H10FN3O

DETAILS

Sigma Aldrich - 32841

Legal Information
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