N-[(2,5-dimethoxyphenyl)methyl]-1-methyl-1H-pyrazol-4-amine hydrochloride

• ChemBase ID: 264052
• Molecular Formular: C13H18ClN3O2
• Molecular Mass: 283.75392
• Monoisotopic Mass: 283.10875451
• SMILES: n1n(cc(c1)NCc1c(ccc(c1)OC)OC)C.Cl
• Canonical SMILES: COc1ccc(cc1CNc1cnn(c1)C)OC.Cl
• InChI: InChI=1S/C13H17N3O2.ClH/c1-16-9-11(8-15-16)14-7-10-6-12(17-2)4-5-13(10)18-3;/h4-6,8-9,14H,7H2,1-3H3;1H
• InChIKey: CCGUYTRSMWQFII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,5-dimethoxyphenyl)methyl]-1-methyl-1H-pyrazol-4-amine hydrochloride
• IUPAC Traditional name: N-[(2,5-dimethoxyphenyl)methyl]-1-methylpyrazol-4-amine hydrochloride
• Synonyms: N-[(2,5-dimethoxyphenyl)methyl]-1-methyl-1H-pyrazol-4-amine hydrochloride

Database IDs

• MDL Number: MFCD13196237
• PubChem SID: 164319962
• PubChem CID: 45792481

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2829757
• LogD (pH = 7.4): 1.283014
• Log P: 1.2830145
• Molar Refractivity: 82.6942 cm^3
• Polarizability: 26.5039 Å^3
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 1.689

Product Information

• Purity: 95%