1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}-3-methylbutan-1-amine dihydrochloride

• ChemBase ID: 251857
• Molecular Formular: C12H21Cl2N5
• Molecular Mass: 306.23464
• Monoisotopic Mass: 305.11740106
• SMILES: n12c(nnc1C(CC(C)C)N)nc(cc2C)C.Cl.Cl
• Canonical SMILES: CC(CC(c1nnc2n1c(C)cc(n2)C)N)C.Cl.Cl
• InChI: InChI=1S/C12H19N5.2ClH/c1-7(2)5-10(13)11-15-16-12-14-8(3)6-9(4)17(11)12;;/h6-7,10H,5,13H2,1-4H3;2*1H
• InChIKey: WPHCLJRJEGGQKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}-3-methylbutan-1-amine dihydrochloride
• IUPAC Traditional name: 1-{5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}-3-methylbutan-1-amine dihydrochloride
• Synonyms: 1-(5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-3-methylbutan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD07841698
• PubChem SID: 164307767
• PubChem CID: 16277029

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3713472
• LogD (pH = 7.4): -0.7080201
• Log P: 0.19958402
• Molar Refractivity: 70.7149 cm^3
• Polarizability: 25.788254 Å^3
• Polar Surface Area: 69.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.786

Product Information

• Purity: 95%
• Salt Data: 2HCl