6-amino-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one hydrochloride

• ChemBase ID: 55503
• Molecular Formular: C6H6ClN3OS
• Molecular Mass: 203.64934
• Monoisotopic Mass: 202.99201051
• SMILES: c1(=O)c(cnc2n1ccs2)N.Cl
• Canonical SMILES: Nc1cnc2n(c1=O)ccs2.Cl
• InChI: InChI=1S/C6H5N3OS.ClH/c7-4-3-8-6-9(5(4)10)1-2-11-6;/h1-3H,7H2;1H
• InChIKey: JSDYTCXFEIBZNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one hydrochloride
• IUPAC Traditional name: 6-amino-[1,3]thiazolo[3,2-a]pyrimidin-5-one hydrochloride
• Synonyms: 6-Amino-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one hydrochloride

Database IDs

• MDL Number: MFCD19442233
• PubChem SID: 162060266
• PubChem CID: 56604431

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0032083231
• LogD (pH = 7.4): 0.0032085215
• Log P: 0.003208524
• Molar Refractivity: 43.4402 cm^3
• Polarizability: 16.047039 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false