{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amine hydrochloride

• ChemBase ID: 263671
• Molecular Formular: C11H13Cl2N3
• Molecular Mass: 258.14702
• Monoisotopic Mass: 257.04865279
• SMILES: n1(ncc(c1)CNC)c1cc(Cl)ccc1.Cl
• Canonical SMILES: CNCc1cnn(c1)c1cccc(c1)Cl.Cl
• InChI: InChI=1S/C11H12ClN3.ClH/c1-13-6-9-7-14-15(8-9)11-4-2-3-10(12)5-11;/h2-5,7-8,13H,6H2,1H3;1H
• InChIKey: STVYCLWJVFVVEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amine hydrochloride
• IUPAC Traditional name: {[1-(3-chlorophenyl)pyrazol-4-yl]methyl}(methyl)amine hydrochloride
• Synonyms: {[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amine hydrochloride

Database IDs

• MDL Number: MFCD13196149
• PubChem SID: 164319581
• PubChem CID: 45792398

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.84303194
• LogD (pH = 7.4): 0.5839188
• Log P: 2.2214577
• Molar Refractivity: 62.4725 cm^3
• Polarizability: 24.474846 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 2.363

Product Information

• Purity: 95%