3-amino-1H-indazole-6-carbonitrile

• ChemBase ID: 292818
• Molecular Formular: C8H6N4
• Molecular Mass: 158.16004
• Monoisotopic Mass: 158.05924621
• SMILES: Nc1n[nH]c2cc(ccc12)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)[nH]nc2N
• InChI: InChI=1S/C8H6N4/c9-4-5-1-2-6-7(3-5)11-12-8(6)10/h1-3H,(H3,10,11,12)
• InChIKey: ZTOXODDIVDMDIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1H-indazole-6-carbonitrile
• IUPAC Traditional name: 3-amino-1H-indazole-6-carbonitrile
• Synonyms: 3-Amino-1H-indazole-6-carbonitrile

Database IDs

• CAS Number: 267413-32-1
• PubChem SID: 180678349
• PubChem CID: 22615272

CALCULATED PROPERTIES

• Acid pKa: 14.609986
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9169144
• LogD (pH = 7.4): 0.91792256
• Log P: 0.91793543
• Molar Refractivity: 46.8086 cm^3
• Polarizability: 17.605455 Å^3
• Polar Surface Area: 78.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%