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

• ChemBase ID: 38125
• Molecular Formular: C9H13ClN2O2
• Molecular Mass: 216.66472
• Monoisotopic Mass: 216.06655535
• SMILES: c1[nH]nc2c1CC1(CC2)OCCO1.Cl
• Canonical SMILES: C1COC2(O1)CCc1c(C2)c[nH]n1.Cl
• InChI: InChI=1S/C9H12N2O2.ClH/c1-2-9(12-3-4-13-9)5-7-6-10-11-8(1)7;/h6H,1-5H2,(H,10,11);1H
• InChIKey: GAPKJWCLLIVLPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028431
• PubChem SID: 161001432
• PubChem CID: 46737053

CALCULATED PROPERTIES

• Acid pKa: 15.648692
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.68368715
• LogD (pH = 7.4): 0.684512
• Log P: 0.6845225
• Molar Refractivity: 47.6948 cm^3
• Polarizability: 17.994045 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false