5-(naphthalen-2-yl)-1H-pyrazol-3-amine dihydrochloride

• ChemBase ID: 269560
• Molecular Formular: C13H13Cl2N3
• Molecular Mass: 282.16842
• Monoisotopic Mass: 281.04865279
• SMILES: c1c([nH]nc1N)c1cc2c(cc1)cccc2.Cl.Cl
• Canonical SMILES: Nc1n[nH]c(c1)c1ccc2c(c1)cccc2.Cl.Cl
• InChI: InChI=1S/C13H11N3.2ClH/c14-13-8-12(15-16-13)11-6-5-9-3-1-2-4-10(9)7-11;;/h1-8H,(H3,14,15,16);2*1H
• InChIKey: IWESHKFECNFCSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(naphthalen-2-yl)-1H-pyrazol-3-amine dihydrochloride
• IUPAC Traditional name: 5-(naphthalen-2-yl)-1H-pyrazol-3-amine dihydrochloride
• Synonyms: 5-(naphthalen-2-yl)-1H-pyrazol-3-amine dihydrochloride

Database IDs

• MDL Number: MFCD16990662
• PubChem SID: 164325470
• PubChem CID: 50988404

CALCULATED PROPERTIES

• Acid pKa: 15.17803
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5914545
• LogD (pH = 7.4): 2.5995603
• Log P: 2.5996647
• Molar Refractivity: 66.2232 cm^3
• Polarizability: 26.874054 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 3.136

Product Information

• Purity: 95%