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

• ChemBase ID: 264144
• Molecular Formular: C12H15BrClN3O2
• Molecular Mass: 348.6234
• Monoisotopic Mass: 347.00361642
• SMILES: n1n(cc(c1)NCc1cc(c(c(c1)OC)O)Br)C.Cl
• Canonical SMILES: COc1cc(CNc2cnn(c2)C)cc(c1O)Br.Cl
• InChI: InChI=1S/C12H14BrN3O2.ClH/c1-16-7-9(6-15-16)14-5-8-3-10(13)12(17)11(4-8)18-2;/h3-4,6-7,14,17H,5H2,1-2H3;1H
• InChIKey: OLVDFJYHIVCZTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196260
• PubChem SID: 164320054
• PubChem CID: 45792499

CALCULATED PROPERTIES

• Acid pKa: 8.611359
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9055008
• LogD (pH = 7.4): 1.8801662
• Log P: 1.9058732
• Molar Refractivity: 85.8347 cm^3
• Polarizability: 27.4646 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 1.668

Product Information

• Purity: 95%