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

• ChemBase ID: 65013
• Molecular Formular: C12H14ClN3O2
• Molecular Mass: 267.71146
• Monoisotopic Mass: 267.07745438
• SMILES: [nH]1nc(cc1c1ccccc1CN)C(=O)OC.Cl
• Canonical SMILES: COC(=O)c1n[nH]c(c1)c1ccccc1CN.Cl
• InChI: InChI=1S/C12H13N3O2.ClH/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);1H
• InChIKey: UXIASNOODNNJGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1204580-90-4
• MDL Number: MFCD12963844
• PubChem SID: 162030752
• PubChem CID: 56777036

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%