1-[(2,3-dimethoxyphenyl)methyl]-1H-pyrazol-5-amine hydrochloride

• ChemBase ID: 250798
• Molecular Formular: C12H16ClN3O2
• Molecular Mass: 269.72734
• Monoisotopic Mass: 269.09310445
• SMILES: n1(c(ccn1)N)Cc1c(c(OC)ccc1)OC.Cl
• Canonical SMILES: COc1c(OC)cccc1Cn1nccc1N.Cl
• InChI: InChI=1S/C12H15N3O2.ClH/c1-16-10-5-3-4-9(12(10)17-2)8-15-11(13)6-7-14-15;/h3-7H,8,13H2,1-2H3;1H
• InChIKey: PDLZZUHZBHDXJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,3-dimethoxyphenyl)methyl]-1H-pyrazol-5-amine hydrochloride
• IUPAC Traditional name: 2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-amine hydrochloride
• Synonyms: 1-(2,3-dimethoxybenzyl)-1H-pyrazol-5-amine hydrochloride

Database IDs

• MDL Number: MFCD07687284
• PubChem SID: 164306708
• PubChem CID: 16269923

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0672117
• LogD (pH = 7.4): 1.0705587
• Log P: 1.0706015
• Molar Refractivity: 76.4541 cm^3
• Polarizability: 24.668863 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.898

Product Information

• Purity: 95%
• Salt Data: HCl