5-methanehydrazonoyl-1H-indazol-3-amine

• ChemBase ID: 90771
• Molecular Formular: C8H9N5
• Molecular Mass: 175.19056
• Monoisotopic Mass: 175.08579531
• SMILES: [nH]1c2ccc(cc2c(n1)N)/C=N/N
• Canonical SMILES: N/N=C/c1ccc2c(c1)c(N)n[nH]2
• InChI: InChI=1S/C8H9N5/c9-8-6-3-5(4-11-10)1-2-7(6)12-13-8/h1-4H,10H2,(H3,9,12,13)
• InChIKey: KAETZMKTYPAXNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanehydrazonoyl-1H-indazol-3-amine
• IUPAC Traditional name: 5-methanehydrazonoyl-1H-indazol-3-amine
• Synonyms: 5-methanehydrazonoyl-1H-indazol-3-amine; 5-(Hydrazinylidenemethyl)-1H-indazol-3-amine; 3-Amino-5-(hydrazonomethyl)-1H-indazole

Database IDs

• MDL Number: MFCD19381756
• PubChem SID: 162077502
• PubChem CID: 58985452

CALCULATED PROPERTIES

• Acid pKa: 15.106649
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7229619
• LogD (pH = 7.4): -0.011905323
• Log P: 0.49052742
• Molar Refractivity: 54.2122 cm^3
• Polarizability: 19.757568 Å^3
• Polar Surface Area: 93.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 300 °C; >300°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: >95%