5-amino-2,3-dihydro-1H-indazol-3-one

• ChemBase ID: 53069
• Molecular Formular: C7H7N3O
• Molecular Mass: 149.14998
• Monoisotopic Mass: 149.05891186
• SMILES: c1(ccc2c(c1)c(=O)[nH][nH]2)N
• Canonical SMILES: Nc1ccc2c(c1)c(=O)[nH][nH]2
• InChI: InChI=1S/C7H7N3O/c8-4-1-2-6-5(3-4)7(11)10-9-6/h1-3H,8H2,(H2,9,10,11)
• InChIKey: XAFHVHYSJZHBMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2,3-dihydro-1H-indazol-3-one
• IUPAC Traditional name: 5-amino-1,2-dihydroindazol-3-one
• Synonyms: 5-Amino-1H-indazol-3(2H)-one

Database IDs

• CAS Number: 89792-09-6
• MDL Number: MFCD16038761
• PubChem SID: 162057832
• PubChem CID: 14965408

CALCULATED PROPERTIES

• Acid pKa: 7.4527764
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.5396159
• LogD (pH = 7.4): 0.34996086
• Log P: 0.77391744
• Molar Refractivity: 43.4594 cm^3
• Polarizability: 14.733608 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%