3'-methyl-2',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-pyrazolo[3,4-b]pyridine]-6'-one

• ChemBase ID: 113016
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: c12c(C3(CC(=O)N1)CCCCC3)c([nH]n2)C
• Canonical SMILES: O=C1Nc2n[nH]c(c2C2(C1)CCCCC2)C
• InChI: InChI=1S/C12H17N3O/c1-8-10-11(15-14-8)13-9(16)7-12(10)5-3-2-4-6-12/h2-7H2,1H3,(H2,13,14,15,16)
• InChIKey: LECZXRXHELRVBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3'-methyl-2',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-pyrazolo[3,4-b]pyridine]-6'-one
• IUPAC Traditional name: 3'-methyl-5',7'-dihydro-2'H-spiro[cyclohexane-1,4'-pyrazolo[3,4-b]pyridine]-6'-one
• Synonyms: 7'-methyl-2',3',4',6'-tetrahydrospiro[cyclohexane-1,1'-pyrazolo[3,4-b]pyridine]-3'-one

Database IDs

• CAS Number: 1029475-77-1
• PubChem SID: 162097592
• PubChem CID: 71299784

CALCULATED PROPERTIES

• Acid pKa: 11.520026
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.071827
• LogD (pH = 7.4): 2.0718362
• Log P: 2.071868
• Molar Refractivity: 64.361 cm^3
• Polarizability: 23.378109 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 303 - 305 °C

Product Information

• Purity: >95%