3-oxo-2,3,4,5,6,7-hexahydro-1H-indazole-2-carboximidamide

• ChemBase ID: 41476
• Molecular Formular: C8H12N4O
• Molecular Mass: 180.20708
• Monoisotopic Mass: 180.10111102
• SMILES: n1(c(=O)c2c([nH]1)CCCC2)C(=N)N
• Canonical SMILES: NC(=N)n1[nH]c2c(c1=O)CCCC2
• InChI: InChI=1S/C8H12N4O/c9-8(10)12-7(13)5-3-1-2-4-6(5)11-12/h11H,1-4H2,(H3,9,10)
• InChIKey: JSUZAXZCHGYTBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-2,3,4,5,6,7-hexahydro-1H-indazole-2-carboximidamide
• IUPAC Traditional name: 3-oxo-4,5,6,7-tetrahydro-1H-indazole-2-carboximidamide
• Synonyms: 3-Oxo-1,3,4,5,6,7-hexahydro-2H-indazole-2-carboximidamide

Database IDs

• CAS Number: 210417-14-4
• MDL Number: MFCD03848521
• PubChem SID: 162046239
• PubChem CID: 379747

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.330991
• LogD (pH = 7.4): -0.0924665
• Log P: 0.019049844
• Molar Refractivity: 69.9773 cm^3
• Polarizability: 18.016268 Å^3
• Polar Surface Area: 82.21 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246 °C; 244-246°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%