methyl 2-[4-(aminomethyl)-3,5-dimethyl-1H-pyrazol-1-yl]acetate dihydrochloride

• ChemBase ID: 243165
• Molecular Formular: C9H17Cl2N3O2
• Molecular Mass: 270.15618
• Monoisotopic Mass: 269.06978216
• SMILES: n1(nc(c(c1C)CN)C)CC(=O)OC.Cl.Cl
• Canonical SMILES: COC(=O)Cn1nc(c(c1C)CN)C.Cl.Cl
• InChI: InChI=1S/C9H15N3O2.2ClH/c1-6-8(4-10)7(2)12(11-6)5-9(13)14-3;;/h4-5,10H2,1-3H3;2*1H
• InChIKey: HAWDSTJTISLILR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[4-(aminomethyl)-3,5-dimethyl-1H-pyrazol-1-yl]acetate dihydrochloride
• IUPAC Traditional name: methyl 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]acetate dihydrochloride
• Synonyms: methyl 2-[4-(aminomethyl)-3,5-dimethyl-1H-pyrazol-1-yl]acetate dihydrochloride

Database IDs

• MDL Number: MFCD22578607
• PubChem SID: 164299075
• PubChem CID: 71757186

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.443451
• LogD (pH = 7.4): -2.1889944
• Log P: -0.5183168
• Molar Refractivity: 64.0297 cm^3
• Polarizability: 20.339682 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.389

Product Information

• Purity: 95%