1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridine-3-carboximidamide hydrochloride

• ChemBase ID: 63544
• Molecular Formular: C14H13ClFN5
• Molecular Mass: 305.7379232
• Monoisotopic Mass: 305.08435134
• SMILES: Cl.Fc1c(cccc1)Cn1nc(c2c1nccc2)C(=N)N
• Canonical SMILES: Fc1ccccc1Cn1nc(c2c1nccc2)C(=N)N.Cl
• InChI: InChI=1S/C14H12FN5.ClH/c15-11-6-2-1-4-9(11)8-20-14-10(5-3-7-18-14)12(19-20)13(16)17;/h1-7H,8H2,(H3,16,17);1H
• InChIKey: DQASIYVADJWVLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-1H-pyrazolo[3,4-b]pyridine-3-carboximidamide hydrochloride
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridine-3-carboximidamide hydrochloride
• Synonyms: 1-(2-Fluoro-benzyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxamidine hydrochloride

Database IDs

• CAS Number: 256499-19-1
• MDL Number: MFCD18432772
• PubChem SID: 162029283
• PubChem CID: 57415844

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.41973042
• LogD (pH = 7.4): 1.0401639
• Log P: 1.7432672
• Molar Refractivity: 95.2143 cm^3
• Polarizability: 27.794973 Å^3
• Polar Surface Area: 80.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%