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

• ChemBase ID: 63990
• Molecular Formular: C7H10ClN3O3
• Molecular Mass: 219.6256
• Monoisotopic Mass: 219.04106888
• SMILES: Oc1c2c(CNC(C(=O)O)C2)n[nH]1.Cl
• Canonical SMILES: OC(=O)C1NCc2c(C1)c(O)[nH]n2.Cl
• InChI: InChI=1S/C7H9N3O3.ClH/c11-6-3-1-4(7(12)13)8-2-5(3)9-10-6;/h4,8H,1-2H2,(H,12,13)(H2,9,10,11);1H
• InChIKey: NSCTUHXCVFWVEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1313739-01-3
• MDL Number: MFCD19443957
• PubChem SID: 162029729
• PubChem CID: 66521708

CALCULATED PROPERTIES

• Acid pKa: 0.9747475
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.063916
• LogD (pH = 7.4): -5.425137
• Log P: -3.032427
• Molar Refractivity: 42.8449 cm^3
• Polarizability: 16.55749 Å^3
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%