6-amino-2,3-dihydro-1H-indazol-3-one hydrochloride

• ChemBase ID: 797917
• Molecular Formular: C7H8ClN3O
• Molecular Mass: 185.61092
• Monoisotopic Mass: 185.03558957
• SMILES: Cl.c1(=O)[nH][nH]c2cc(ccc12)N
• Canonical SMILES: Nc1ccc2c(c1)[nH][nH]c2=O.Cl
• InChI: InChI=1S/C7H7N3O.ClH/c8-4-1-2-5-6(3-4)9-10-7(5)11;/h1-3H,8H2,(H2,9,10,11);1H
• InChIKey: SKYQYCWMTWHIMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2,3-dihydro-1H-indazol-3-one hydrochloride
• IUPAC Traditional name: 6-amino-1,2-dihydroindazol-3-one hydrochloride
• Synonyms: 6-amino-1,2-dihydroindazol-3-one hydrochloride

Database IDs

• CAS Number: 220991-84-4

CALCULATED PROPERTIES

• Acid pKa: 10.569592
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.769807
• LogD (pH = 7.4): 0.77357626
• Log P: 0.77391744
• Molar Refractivity: 43.4594 cm^3
• Polarizability: 14.734192 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%