6-(aminomethyl)-5,7-dimethyl-1H,2H-pyrazolo[1,5-a]pyrimidin-2-one dihydrochloride

• ChemBase ID: 274812
• Molecular Formular: C9H14Cl2N4O
• Molecular Mass: 265.13966
• Monoisotopic Mass: 264.05446645
• SMILES: c12n(c(c(c(n1)C)CN)C)[nH]c(=O)c2.Cl.Cl
• Canonical SMILES: NCc1c(C)nc2n(c1C)[nH]c(=O)c2.Cl.Cl
• InChI: InChI=1S/C9H12N4O.2ClH/c1-5-7(4-10)6(2)13-8(11-5)3-9(14)12-13;;/h3H,4,10H2,1-2H3,(H,12,14);2*1H
• InChIKey: STFRZOJOMLDLRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(aminomethyl)-5,7-dimethyl-1H,2H-pyrazolo[1,5-a]pyrimidin-2-one dihydrochloride
• IUPAC Traditional name: 6-(aminomethyl)-5,7-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-2-one dihydrochloride
• Synonyms: 6-(aminomethyl)-5,7-dimethyl-1H,2H-pyrazolo[1,5-a]pyrimidin-2-one dihydrochloride

Database IDs

• MDL Number: MFCD18838989
• PubChem SID: 164330722
• PubChem CID: 54593381

CALCULATED PROPERTIES

• Acid pKa: 8.730091
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.117784
• LogD (pH = 7.4): -2.9963877
• Log P: -1.8823841
• Molar Refractivity: 64.0617 cm^3
• Polarizability: 19.978434 Å^3
• Polar Surface Area: 70.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.56

Product Information

• Purity: 95%