2-[(propylamino)methyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one dihydrochloride

• ChemBase ID: 254657
• Molecular Formular: C10H15Cl2N3OS
• Molecular Mass: 296.2166
• Monoisotopic Mass: 295.03128848
• SMILES: c12c(=O)[nH]c(nc1ccs2)CNCCC.Cl.Cl
• Canonical SMILES: CCCNCc1nc2ccsc2c(=O)[nH]1.Cl.Cl
• InChI: InChI=1S/C10H13N3OS.2ClH/c1-2-4-11-6-8-12-7-3-5-15-9(7)10(14)13-8;;/h3,5,11H,2,4,6H2,1H3,(H,12,13,14);2*1H
• InChIKey: ZIQTZVJMRSBSLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(propylamino)methyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one dihydrochloride
• IUPAC Traditional name: 2-[(propylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one dihydrochloride
• Synonyms: 2-[(propylamino)methyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one dihydrochloride

Database IDs

• MDL Number: MFCD12912729
• PubChem SID: 164310567
• PubChem CID: 45791372

CALCULATED PROPERTIES

• Acid pKa: 9.173337
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2945215
• LogD (pH = 7.4): 0.38662907
• Log P: 0.6917469
• Molar Refractivity: 61.6867 cm^3
• Polarizability: 22.575977 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.55

Product Information

• Purity: 95%