2-[(methylamino)methyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one hydrochloride

• ChemBase ID: 31834
• Molecular Formular: C8H10ClN3OS
• Molecular Mass: 231.7025
• Monoisotopic Mass: 231.02331064
• SMILES: c12c(=O)[nH]c(nc1ccs2)CNC.Cl
• Canonical SMILES: CNCc1nc2ccsc2c(=O)[nH]1.Cl
• InChI: InChI=1S/C8H9N3OS.ClH/c1-9-4-6-10-5-2-3-13-7(5)8(12)11-6;/h2-3,9H,4H2,1H3,(H,10,11,12);1H
• InChIKey: SEVCRTKXDVMDSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(methylamino)methyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one hydrochloride
• IUPAC Traditional name: 2-[(methylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one hydrochloride
• Synonyms: 2-Methylaminomethyl-3H-thieno[3,2-d]pyrimidin-4-one hydrochloride; 2-((Methylamino)methyl)thieno[3,2-d]pyrimidin-4(3H)-one hydrochloride

Database IDs

• CAS Number: 923216-51-7
• MDL Number: MFCD11506618
• PubChem SID: 160995141
• PubChem CID: 46736544

CALCULATED PROPERTIES

• Acid pKa: 9.102243
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9710145
• LogD (pH = 7.4): -0.32355636
• Log P: -0.077527
• Molar Refractivity: 52.4141 cm^3
• Polarizability: 18.916271 Å^3
• Polar Surface Area: 53.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%