2-[(5-methyl-1H-indazol-3-yl)oxy]acetonitrile

• ChemBase ID: 810286
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: C(C#N)Oc1n[nH]c2ccc(cc12)C
• Canonical SMILES: Cc1cc2c(OCC#N)n[nH]c2cc1
• InChI: InChI=1S/C10H9N3O/c1-7-2-3-9-8(6-7)10(13-12-9)14-5-4-11/h2-3,6H,5H2,1H3,(H,12,13)
• InChIKey: FLPBKTZVGXWXEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-methyl-1H-indazol-3-yl)oxy]acetonitrile
• IUPAC Traditional name: 2-[(5-methyl-1H-indazol-3-yl)oxy]acetonitrile
• Synonyms: 2-(5-METHYL-1H-INDAZOL-3-YLOXY)ACETONITRILE

CALCULATED PROPERTIES

• Acid pKa: 13.771763
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7824453
• LogD (pH = 7.4): 1.7824473
• Log P: 1.7824476
• Molar Refractivity: 52.9549 cm^3
• Polarizability: 20.6061 Å^3
• Polar Surface Area: 61.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%