6-fluoro-2-[2-hydroxy-3-(2-methylpropoxy)phenyl]-1H-1,3-benzodiazole-5-carboximidamide

• ChemBase ID: 4511
• Molecular Formular: C18H19FN4O2
• Molecular Mass: 342.3674632
• Monoisotopic Mass: 342.14920409
• SMILES: c1(c(F)cc2c(c1)nc([nH]2)c1cccc(c1O)OCC(C)C)C(=N)N
• Canonical SMILES: CC(COc1cccc(c1O)c1[nH]c2c(n1)cc(c(c2)F)C(=N)N)C
• InChI: InChI=1S/C18H19FN4O2/c1-9(2)8-25-15-5-3-4-10(16(15)24)18-22-13-6-11(17(20)21)12(19)7-14(13)23-18/h3-7,9,24H,8H2,1-2H3,(H3,20,21)(H,22,23)
• InChIKey: NSUDDASMRZSVON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-[2-hydroxy-3-(2-methylpropoxy)phenyl]-1H-1,3-benzodiazole-5-carboximidamide
• IUPAC Traditional name: 6-fluoro-2-[2-hydroxy-3-(2-methylpropoxy)phenyl]-1H-1,3-benzodiazole-5-carboximidamide
• Synonyms: 6-FLUORO-2-(2-HYDROXY-3-ISOBUTOXY-PHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE

Database IDs

• PubChem SID: 160967943; 99443326
• PubChem CID: 6102526

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.2924385
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.76396877
• LogD (pH = 7.4): 1.8895652
• Log P: 2.8004363
• Molar Refractivity: 114.1473 cm^3
• Polarizability: 36.902855 Å^3
• Polar Surface Area: 108.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.13
• LOG S: -4.27
• Solubility (Water): 1.82e-02 g/l

DETAILS

DrugBank - DB06855

Drug information: experimental