3-(2-aminoethyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase ID: 118556
• Molecular Formular: C9H11N3OS
• Molecular Mass: 209.26814
• Monoisotopic Mass: 209.06228299
• SMILES: c12n(c(=O)cc(n1)C)c(cs2)CCN
• Canonical SMILES: NCCc1csc2n1c(=O)cc(n2)C
• InChI: InChI=1S/C9H11N3OS/c1-6-4-8(13)12-7(2-3-10)5-14-9(12)11-6/h4-5H,2-3,10H2,1H3
• InChIKey: GMBDOCRDDOKIKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC Traditional name: 3-(2-aminoethyl)-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• Synonyms: 3-(2-aminoethyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one hydrochloride

Database IDs

• PubChem SID: 162107198
• PubChem CID: 52416442

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7771661
• LogD (pH = 7.4): -1.7450029
• Log P: 0.19752719
• Molar Refractivity: 59.5201 cm^3
• Polarizability: 21.926826 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.51

Product Information

• Purity: 95+%
• Salt Data: HCl