{3-[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]propyl}(methyl)amine hydrate dihydrochloride

• ChemBase ID: 261299
• Molecular Formular: C14H22Cl2FN3O
• Molecular Mass: 338.2483832
• Monoisotopic Mass: 337.11239592
• SMILES: n1(c(cc(n1)CCCNC)c1ccc(cc1)F)C.Cl.Cl.O
• Canonical SMILES: CNCCCc1nn(c(c1)c1ccc(cc1)F)C.O.Cl.Cl
• InChI: InChI=1S/C14H18FN3.2ClH.H2O/c1-16-9-3-4-13-10-14(18(2)17-13)11-5-7-12(15)8-6-11;;;/h5-8,10,16H,3-4,9H2,1-2H3;2*1H;1H2
• InChIKey: RMFAEWPPXCSOSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]propyl}(methyl)amine hydrate dihydrochloride
• IUPAC Traditional name: {3-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]propyl}(methyl)amine hydrate dihydrochloride
• Synonyms: {3-[5-(4-fluorophenyl)-1-methyl-1H-pyrazol-3-yl]propyl}(methyl)amine hydrate dihydrochloride

Database IDs

• MDL Number: MFCD12912847
• PubChem SID: 164317209
• PubChem CID: 45791763

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -0.94922936
• LogD (pH = 7.4): -0.35192385
• Log P: 2.276529
• Molar Refractivity: 82.3717 cm^3
• Polarizability: 28.303452 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 2.103

Product Information

• Purity: 95%