1-[5-methyl-1-(4-methylphenyl)-1H-pyrazol-4-yl]ethan-1-amine hydrochloride

• ChemBase ID: 255166
• Molecular Formular: C13H18ClN3
• Molecular Mass: 251.75512
• Monoisotopic Mass: 251.11892527
• SMILES: n1(c(c(cn1)C(N)C)C)c1ccc(cc1)C.Cl
• Canonical SMILES: Cc1ccc(cc1)n1ncc(c1C)C(N)C.Cl
• InChI: InChI=1S/C13H17N3.ClH/c1-9-4-6-12(7-5-9)16-11(3)13(8-15-16)10(2)14;/h4-8,10H,14H2,1-3H3;1H
• InChIKey: CZYQMVARZPJHMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-methyl-1-(4-methylphenyl)-1H-pyrazol-4-yl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]ethanamine hydrochloride
• Synonyms: 1-[5-methyl-1-(4-methylphenyl)-1H-pyrazol-4-yl]ethanamine hydrochloride

Database IDs

• MDL Number: MFCD09971464
• PubChem SID: 164311076
• PubChem CID: 42950336

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.65020454
• LogD (pH = 7.4): 0.4400144
• Log P: 2.3143904
• Molar Refractivity: 67.5028 cm^3
• Polarizability: 26.18174 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.175

Product Information

• Purity: 95%