2-{[(dimethyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino}acetic acid dihydrochloride

• ChemBase ID: 265699
• Molecular Formular: C8H16Cl2N4O2
• Molecular Mass: 271.14424
• Monoisotopic Mass: 270.06503113
• SMILES: c1(n(c(nn1)C)C)CN(CC(=O)O)C.Cl.Cl
• Canonical SMILES: CN(Cc1nnc(n1C)C)CC(=O)O.Cl.Cl
• InChI: InChI=1S/C8H14N4O2.2ClH/c1-6-9-10-7(12(6)3)4-11(2)5-8(13)14;;/h4-5H2,1-3H3,(H,13,14);2*1H
• InChIKey: MUZIACWFNNXQRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(dimethyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino}acetic acid dihydrochloride
• IUPAC Traditional name: {[(dimethyl-1,2,4-triazol-3-yl)methyl](methyl)amino}acetic acid dihydrochloride
• Synonyms: 2-{[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino}acetic acid dihydrochloride

Database IDs

• MDL Number: MFCD14705826
• PubChem SID: 164321609
• PubChem CID: 47002486

CALCULATED PROPERTIES

• Acid pKa: 2.8764973
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1481857
• LogD (pH = 7.4): -4.449693
• Log P: -2.9396691
• Molar Refractivity: 52.5207 cm^3
• Polarizability: 19.271124 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.554

Product Information

• Purity: 95%