5-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid hydrate hydrochloride

• ChemBase ID: 144161
• Molecular Formular: C8H14ClN3O3
• Molecular Mass: 235.66806
• Monoisotopic Mass: 235.072369
• SMILES: CN1CCc2c(c([nH]n2)C(=O)O)C1.O.Cl
• Canonical SMILES: CN1CCc2c(C1)c([nH]n2)C(=O)O.O.Cl
• InChI: InChI=1S/C8H11N3O2.ClH.H2O/c1-11-3-2-6-5(4-11)7(8(12)13)10-9-6;;/h2-4H2,1H3,(H,9,10)(H,12,13);1H;1H2
• InChIKey: HZGKUFPFKRPIMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid hydrate hydrochloride
• IUPAC Traditional name: 5-methyl-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid hydrate hydrochloride
• Synonyms: 5-Methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid hydrochloride hydrate

Database IDs

• MDL Number: MFCD18071190
• PubChem SID: 162238378
• PubChem CID: 53398788

CALCULATED PROPERTIES

• Acid pKa: 3.3527937
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.86679
• LogD (pH = 7.4): -2.8723257
• Log P: -2.8652601
• Molar Refractivity: 48.1536 cm^3
• Polarizability: 17.614716 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H14ClN3O3

DETAILS

Sigma Aldrich - CBR00610

Other Notes
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