{1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol hydrochloride

• ChemBase ID: 55408
• Molecular Formular: C8H14ClN3O
• Molecular Mass: 203.66926
• Monoisotopic Mass: 203.08253976
• SMILES: c1(nn(c2c1CNCC2)C)CO.Cl
• Canonical SMILES: OCc1nn(c2c1CNCC2)C.Cl
• InChI: InChI=1S/C8H13N3O.ClH/c1-11-8-2-3-9-4-6(8)7(5-12)10-11;/h9,12H,2-5H2,1H3;1H
• InChIKey: JYJWUNFWFXPMFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol hydrochloride
• IUPAC Traditional name: {1-methyl-4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol hydrochloride
• Synonyms: (1-Methyl-4,5,6,7-tetrahydro-1H-pyrazolo-[4,3-c]pyridin-3-yl)methanol hydrochloride

Database IDs

• CAS Number: 1227465-76-0
• MDL Number: MFCD16038548
• PubChem SID: 162060171
• PubChem CID: 50998506

CALCULATED PROPERTIES

• Acid pKa: 14.013943
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.6785223
• LogD (pH = 7.4): -1.9649401
• Log P: -0.995235
• Molar Refractivity: 57.8006 cm^3
• Polarizability: 17.603756 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false