3-(2-methylphenyl)-1H-pyrazol-5-amine hydrochloride

• ChemBase ID: 30429
• Molecular Formular: C10H12ClN3
• Molecular Mass: 209.67538
• Monoisotopic Mass: 209.07197508
• SMILES: c1(cc([nH]n1)N)c1c(C)cccc1.Cl
• Canonical SMILES: Cc1ccccc1c1n[nH]c(c1)N.Cl
• InChI: InChI=1S/C10H11N3.ClH/c1-7-4-2-3-5-8(7)9-6-10(11)13-12-9;/h2-6H,1H3,(H3,11,12,13);1H
• InChIKey: WAOFHNCHKMNFHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenyl)-1H-pyrazol-5-amine hydrochloride
• IUPAC Traditional name: 5-(2-methylphenyl)-2H-pyrazol-3-amine hydrochloride
• Synonyms: 3-(2-methylphenyl)-1H-pyrazol-5-amine hydrochloride; 5-o-Tolyl-2H-pyrazol-3-ylamine hydrochloride

Database IDs

• MDL Number: MFCD11506447
• PubChem SID: 160993736
• PubChem CID: 46736402

CALCULATED PROPERTIES

• Acid pKa: 14.306777
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0793405
• LogD (pH = 7.4): 2.0842292
• Log P: 2.084292
• Molar Refractivity: 53.5045 cm^3
• Polarizability: 21.027502 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 2.161

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%