2-bromo-4-{[(1-ethyl-1H-pyrazol-4-yl)amino]methyl}-6-methoxyphenol hydrochloride

• ChemBase ID: 264143
• Molecular Formular: C13H17BrClN3O2
• Molecular Mass: 362.64998
• Monoisotopic Mass: 361.01926648
• SMILES: n1n(cc(c1)NCc1cc(c(c(c1)OC)O)Br)CC.Cl
• Canonical SMILES: CCn1ncc(c1)NCc1cc(Br)c(c(c1)OC)O.Cl
• InChI: InChI=1S/C13H16BrN3O2.ClH/c1-3-17-8-10(7-16-17)15-6-9-4-11(14)13(18)12(5-9)19-2;/h4-5,7-8,15,18H,3,6H2,1-2H3;1H
• InChIKey: DGGCGFFLMFKYIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-{[(1-ethyl-1H-pyrazol-4-yl)amino]methyl}-6-methoxyphenol hydrochloride
• IUPAC Traditional name: 2-bromo-4-{[(1-ethylpyrazol-4-yl)amino]methyl}-6-methoxyphenol hydrochloride
• Synonyms: 2-bromo-4-{[(1-ethyl-1H-pyrazol-4-yl)amino]methyl}-6-methoxyphenol hydrochloride

Database IDs

• MDL Number: MFCD13196259
• PubChem SID: 164320053
• PubChem CID: 45792498

CALCULATED PROPERTIES

• Acid pKa: 8.611359
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2623112
• LogD (pH = 7.4): 2.2369742
• Log P: 2.262681
• Molar Refractivity: 90.5833 cm^3
• Polarizability: 29.280703 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 2.197

Product Information

• Purity: 95%