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

• ChemBase ID: 799036
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: O1C2(OCC1)Cc1[nH]ncc1CC2
• Canonical SMILES: C1COC2(O1)CCc1c(C2)[nH]nc1
• InChI: InChI=1S/C9H12N2O2/c1-2-9(12-3-4-13-9)5-8-7(1)6-10-11-8/h6H,1-5H2,(H,10,11)
• InChIKey: JDBVGJKTMUBDQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 15.162043
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.94076395
• LogD (pH = 7.4): 0.9409487
• Log P: 0.9409511
• Molar Refractivity: 47.5825 cm^3
• Polarizability: 17.99531 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%