3-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl}propan-1-amine dihydrochloride

• ChemBase ID: 259979
• Molecular Formular: C11H18Cl2N4
• Molecular Mass: 277.19342
• Monoisotopic Mass: 276.09085196
• SMILES: c12n(nc(c2)CCCN)c(cc(n1)C)C.Cl.Cl
• Canonical SMILES: NCCCc1cc2n(n1)c(C)cc(n2)C.Cl.Cl
• InChI: InChI=1S/C11H16N4.2ClH/c1-8-6-9(2)15-11(13-8)7-10(14-15)4-3-5-12;;/h6-7H,3-5,12H2,1-2H3;2*1H
• InChIKey: CEYLOTOFRCYUBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl}propan-1-amine dihydrochloride
• IUPAC Traditional name: 3-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl}propan-1-amine dihydrochloride
• Synonyms: 3-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl}propan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD12197085
• PubChem SID: 164315889
• PubChem CID: 45791472

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.303393
• LogD (pH = 7.4): -1.7795019
• Log P: 0.7168184
• Molar Refractivity: 70.9204 cm^3
• Polarizability: 22.881346 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): 1.407

Product Information

• Purity: 95%