1-(4,5,6,7-tetramethyl-1H-1,3-benzodiazol-2-yl)ethane-1,2-diol

• ChemBase ID: 395512
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: n1c2c([nH]c1C(O)CO)c(c(c(c2C)C)C)C
• Canonical SMILES: OCC(c1[nH]c2c(n1)c(C)c(c(c2C)C)C)O
• InChI: InChI=1S/C13H18N2O2/c1-6-7(2)9(4)12-11(8(6)3)14-13(15-12)10(17)5-16/h10,16-17H,5H2,1-4H3,(H,14,15)
• InChIKey: UMCOODQRPUVFBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,5,6,7-tetramethyl-1H-1,3-benzodiazol-2-yl)ethane-1,2-diol
• IUPAC Traditional name: 1-(4,5,6,7-tetramethyl-1H-1,3-benzodiazol-2-yl)ethane-1,2-diol
• Synonyms: 1-(4,5,6,7-tetramethyl-1H-benzimidazol-2-yl)ethane-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.275646
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4568913
• LogD (pH = 7.4): 2.117007
• Log P: 2.1408606
• Molar Refractivity: 67.3138 cm^3
• Polarizability: 26.614222 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.47
• LOG S: -2.17
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 2