5-ethynyl-3-methyl-1H-indazole

• ChemBase ID: 70717
• Molecular Formular: C10H8N2
• Molecular Mass: 156.18392
• Monoisotopic Mass: 156.06874827
• SMILES: [nH]1nc(c2cc(ccc12)C#C)C
• Canonical SMILES: Cc1n[nH]c2c1cc(cc2)C#C
• InChI: InChI=1S/C10H8N2/c1-3-8-4-5-10-9(6-8)7(2)11-12-10/h1,4-6H,2H3,(H,11,12)
• InChIKey: UGPLMCAEQYQOEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethynyl-3-methyl-1H-indazole
• IUPAC Traditional name: 5-ethynyl-3-methyl-1H-indazole
• Synonyms: 5-Ethynyl-3-methyl-1H-indazole

Database IDs

• CAS Number: 1093307-29-9
• MDL Number: MFCD14584652
• PubChem SID: 162036430
• PubChem CID: 53429297

CALCULATED PROPERTIES

• Acid pKa: 14.438884
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.578269
• LogD (pH = 7.4): 1.57851
• Log P: 1.5785131
• Molar Refractivity: 45.8369 cm^3
• Polarizability: 19.030687 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%