1H-indazole-3,6-diamine

• ChemBase ID: 286049
• Molecular Formular: C7H8N4
• Molecular Mass: 148.16522
• Monoisotopic Mass: 148.07489628
• SMILES: n1[nH]c2c(c1N)ccc(c2)N
• Canonical SMILES: Nc1ccc2c(c1)[nH]nc2N
• InChI: InChI=1S/C7H8N4/c8-4-1-2-5-6(3-4)10-11-7(5)9/h1-3H,8H2,(H3,9,10,11)
• InChIKey: FANSCRRHEDYXIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indazole-3,6-diamine
• IUPAC Traditional name: 1H-indazole-3,6-diamine
• Synonyms: 1H-indazole-3,6-diamine

Database IDs

• MDL Number: MFCD11707245
• PubChem SID: 180671580
• PubChem CID: 53415366

CALCULATED PROPERTIES

• Acid pKa: 15.948638
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.2275467
• LogD (pH = 7.4): 0.23284544
• Log P: 0.23291332
• Molar Refractivity: 45.7874 cm^3
• Polarizability: 16.90945 Å^3
• Polar Surface Area: 80.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 0.212

Product Information

• Purity: 95%