1-(2,4-dimethylphenoxymethyl)-1H-pyrazol-4-amine hydrochloride

• ChemBase ID: 28324
• Molecular Formular: C12H16ClN3O
• Molecular Mass: 253.72794
• Monoisotopic Mass: 253.09818983
• SMILES: n1n(cc(c1)N)COc1c(cc(cc1)C)C.Cl
• Canonical SMILES: Cc1ccc(c(c1)C)OCn1ncc(c1)N.Cl
• InChI: InChI=1S/C12H15N3O.ClH/c1-9-3-4-12(10(2)5-9)16-8-15-7-11(13)6-14-15;/h3-7H,8,13H2,1-2H3;1H
• InChIKey: KFXVFMISKDXKMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dimethylphenoxymethyl)-1H-pyrazol-4-amine hydrochloride
• IUPAC Traditional name: 1-(2,4-dimethylphenoxymethyl)pyrazol-4-amine hydrochloride
• Synonyms: 1-[(2,4-Dimethylphenoxy)methyl]-1H-pyrazol-4-amine hydrochloride

Database IDs

• MDL Number: MFCD09431206
• PubChem SID: 160991631
• PubChem CID: 16640636

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3531516
• LogD (pH = 7.4): 2.353173
• Log P: 2.3531733
• Molar Refractivity: 75.1059 cm^3
• Polarizability: 23.909992 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false