1-[3-fluoro-4-(4-methyl-1H-pyrazol-1-yl)phenyl]ethan-1-amine hydrochloride

• ChemBase ID: 283388
• Molecular Formular: C12H15ClFN3
• Molecular Mass: 255.7190032
• Monoisotopic Mass: 255.0938534
• SMILES: n1(ncc(c1)C)c1c(cc(cc1)C(N)C)F.Cl
• Canonical SMILES: Cc1cnn(c1)c1ccc(cc1F)C(N)C.Cl
• InChI: InChI=1S/C12H14FN3.ClH/c1-8-6-15-16(7-8)12-4-3-10(9(2)14)5-11(12)13;/h3-7,9H,14H2,1-2H3;1H
• InChIKey: IDHUTJTWZUVCPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-fluoro-4-(4-methyl-1H-pyrazol-1-yl)phenyl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethanamine hydrochloride
• Synonyms: 1-[3-fluoro-4-(4-methyl-1H-pyrazol-1-yl)phenyl]ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD20501994
• PubChem SID: 180668919
• PubChem CID: 54595750

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7418669
• LogD (pH = 7.4): 0.09274179
• Log P: 2.2575312
• Molar Refractivity: 62.5695 cm^3
• Polarizability: 24.027945 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 1.955

Product Information

• Purity: 95%