[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methanamine hydrochloride

• ChemBase ID: 37577
• Molecular Formular: C10H11ClFN3
• Molecular Mass: 227.6658432
• Monoisotopic Mass: 227.06255327
• SMILES: c1(cn(nc1)c1ccc(cc1)F)CN.Cl
• Canonical SMILES: NCc1cnn(c1)c1ccc(cc1)F.Cl
• InChI: InChI=1S/C10H10FN3.ClH/c11-9-1-3-10(4-2-9)14-7-8(5-12)6-13-14;/h1-4,6-7H,5,12H2;1H
• InChIKey: SVPFXYQOPOGYAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-fluorophenyl)-1H-pyrazol-4-yl]methanamine hydrochloride
• IUPAC Traditional name: [1-(4-fluorophenyl)pyrazol-4-yl]methanamine hydrochloride
• Synonyms: {[1-(4-Fluorophenyl)-1H-pyrazol-4-yl]methyl}amine hydrochloride; 1-[1-(4-Fluorophenyl)-1H-pyrazol-4-yl]methanamine hydrochloride; ([1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]METHYL)AMINE HYDROCHLORIDE

Database IDs

• MDL Number: MFCD06739042
• PubChem SID: 161000884
• PubChem CID: 46737009

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.589559
• LogD (pH = 7.4): -0.31118482
• Log P: 1.3275347
• Molar Refractivity: 53.1095 cm^3
• Polarizability: 20.416033 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H11ClFN3

DETAILS

Sigma Aldrich - CBR00763

Other Notes
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Legal Information
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