[1-(2-fluorophenyl)-1H-pyrazol-3-yl]methanamine hydrochloride

• ChemBase ID: 259865
• Molecular Formular: C10H11ClFN3
• Molecular Mass: 227.6658432
• Monoisotopic Mass: 227.06255327
• SMILES: n1(nc(cc1)CN)c1c(F)cccc1.Cl
• Canonical SMILES: NCc1ccn(n1)c1ccccc1F.Cl
• InChI: InChI=1S/C10H10FN3.ClH/c11-9-3-1-2-4-10(9)14-6-5-8(7-12)13-14;/h1-6H,7,12H2;1H
• InChIKey: NMCMATGVYBZUPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-fluorophenyl)-1H-pyrazol-3-yl]methanamine hydrochloride
• IUPAC Traditional name: [1-(2-fluorophenyl)pyrazol-3-yl]methanamine hydrochloride
• Synonyms: [1-(2-fluorophenyl)-1H-pyrazol-3-yl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD12197051
• PubChem SID: 164315775
• PubChem CID: 42958968

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2292569
• LogD (pH = 7.4): 0.40642127
• Log P: 1.4090066
• Molar Refractivity: 52.5873 cm^3
• Polarizability: 20.42459 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.492

Product Information

• Purity: 95%