1-N,4-dimethyl-1H-indazole-3,4-diamine

• ChemBase ID: 51041
• Molecular Formular: C9H12N4
• Molecular Mass: 176.21838
• Monoisotopic Mass: 176.1061964
• SMILES: c1(nn(c2c1c(NC)ccc2)C)N
• Canonical SMILES: CNc1cccc2c1c(N)nn2C
• InChI: InChI=1S/C9H12N4/c1-11-6-4-3-5-7-8(6)9(10)12-13(7)2/h3-5,11H,1-2H3,(H2,10,12)
• InChIKey: PTKJOGMRSWGLGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,4-dimethyl-1H-indazole-3,4-diamine
• IUPAC Traditional name: 1-N,4-dimethylindazole-3,4-diamine
• Synonyms: N~4~,1-dimethyl-1H-indazole-3,4-diamine; N4,1-Dimethyl-1H-indazole-3,4-diamine

Database IDs

• MDL Number: MFCD14584852
• PubChem SID: 162055804
• PubChem CID: 50853290

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.65112954
• LogD (pH = 7.4): 0.6582025
• Log P: 0.6582935
• Molar Refractivity: 66.4968 cm^3
• Polarizability: 20.517673 Å^3
• Polar Surface Area: 55.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 189 °C; 186-189°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%