methyl 5-[2-(aminomethyl)phenyl]-1H-pyrazole-3-carboxylate dihydrochloride

• ChemBase ID: 247231
• Molecular Formular: C12H15Cl2N3O2
• Molecular Mass: 304.1724
• Monoisotopic Mass: 303.0541321
• SMILES: c1(n[nH]c(c1)c1c(CN)cccc1)C(=O)OC.Cl.Cl
• Canonical SMILES: COC(=O)c1n[nH]c(c1)c1ccccc1CN.Cl.Cl
• InChI: InChI=1S/C12H13N3O2.2ClH/c1-17-12(16)11-6-10(14-15-11)9-5-3-2-4-8(9)7-13;;/h2-6H,7,13H2,1H3,(H,14,15);2*1H
• InChIKey: LVYKXTFRIFLNNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[2-(aminomethyl)phenyl]-1H-pyrazole-3-carboxylate dihydrochloride
• IUPAC Traditional name: methyl 5-[2-(aminomethyl)phenyl]-1H-pyrazole-3-carboxylate dihydrochloride
• Synonyms: methyl 5-[2-(aminomethyl)phenyl]-1H-pyrazole-3-carboxylate dihydrochloride

Database IDs

• PubChem SID: 164303141
• PubChem CID: 71758173

CALCULATED PROPERTIES

• Acid pKa: 9.075537
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8384843
• LogD (pH = 7.4): -0.9977903
• Log P: 0.2635549
• Molar Refractivity: 64.8858 cm^3
• Polarizability: 25.878342 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 1.368

Product Information

• Purity: 95%