1-methyl-4,5,6,7-tetrahydro-1H-indazol-4-one

• ChemBase ID: 63768
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: C1CCC(=O)c2c1n(nc2)C
• Canonical SMILES: O=C1CCCc2c1cnn2C
• InChI: InChI=1S/C8H10N2O/c1-10-7-3-2-4-8(11)6(7)5-9-10/h5H,2-4H2,1H3
• InChIKey: PWZFWKUHDMFIAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4,5,6,7-tetrahydro-1H-indazol-4-one
• IUPAC Traditional name: 1-methyl-6,7-dihydro-5H-indazol-4-one
• Synonyms: 1-Methyl-1,5,6,7-tetrahydroindazol-4-one; 1-methyl-1,5,6,7-tetrahydro-4H-indazol-4-one

Database IDs

• CAS Number: 85302-16-5
• MDL Number: MFCD00930489
• PubChem SID: 162029507
• PubChem CID: 2765796

CALCULATED PROPERTIES

• Acid pKa: 15.647831
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.47306174
• LogD (pH = 7.4): 0.4730782
• Log P: 0.4730784
• Molar Refractivity: 53.2616 cm^3
• Polarizability: 15.602168 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 0.524

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%