N-(2-aminoethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine dihydrochloride

• ChemBase ID: 266154
• Molecular Formular: C8H14Cl2N6
• Molecular Mass: 265.14296
• Monoisotopic Mass: 264.06569984
• SMILES: n12c(ncn2)nc(cc1NCCN)C.Cl.Cl
• Canonical SMILES: NCCNc1cc(C)nc2n1ncn2.Cl.Cl
• InChI: InChI=1S/C8H12N6.2ClH/c1-6-4-7(10-3-2-9)14-8(13-6)11-5-12-14;;/h4-5,10H,2-3,9H2,1H3;2*1H
• InChIKey: FFIRVCAHXKJFGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine dihydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine dihydrochloride
• Synonyms: N-(2-aminoethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine dihydrochloride

Database IDs

• MDL Number: MFCD15209598
• PubChem SID: 164322064
• PubChem CID: 47002603

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.889607
• LogD (pH = 7.4): -3.0472028
• Log P: -0.8909919
• Molar Refractivity: 65.5933 cm^3
• Polarizability: 19.648 Å^3
• Polar Surface Area: 81.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 272 - 274°C
• Hydrophobicity(logP): -0.103

Product Information

• Purity: 95%