1',4',6',7'-tetrahydrospiro[1,3-dioxolane-2,5'-indazole]

• ChemBase ID: 180532
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: O1C2(OCC1)Cc1cn[nH]c1CC2
• Canonical SMILES: C1COC2(O1)CCc1c(C2)cn[nH]1
• InChI: InChI=1S/C9H12N2O2/c1-2-9(12-3-4-13-9)5-7-6-10-11-8(1)7/h6H,1-5H2,(H,10,11)
• InChIKey: OYRFOTULFRTQGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1',4',6',7'-tetrahydrospiro[1,3-dioxolane-2,5'-indazole]
• IUPAC Traditional name: 1',4',6',7'-tetrahydrospiro[1,3-dioxolane-2,5'-indazole]
• Synonyms: 1',4',6',7'-tetrahydrospiro[1,3-dioxolane]-2,5'-indazole

Database IDs

• CAS Number: 1204218-41-6
• PubChem SID: 164236442
• PubChem CID: 25220832

CALCULATED PROPERTIES

• Acid pKa: 14.936445
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5743799
• LogD (pH = 7.4): 0.5746962
• Log P: 0.57470024
• Molar Refractivity: 48.1501 cm^3
• Polarizability: 17.994844 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true