4-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}aniline

• ChemBase ID: 254137
• Molecular Formular: C12H13N3S
• Molecular Mass: 231.31672
• Monoisotopic Mass: 231.08301843
• SMILES: n12c(=NCCC2)scc1c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1csc2=NCCCn12
• InChI: InChI=1S/C12H13N3S/c13-10-4-2-9(3-5-10)11-8-16-12-14-6-1-7-15(11)12/h2-5,8H,1,6-7,13H2
• InChIKey: HKHQYOYARXWQJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}aniline
• IUPAC Traditional name: 4-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}aniline
• Synonyms: 4-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)aniline

Database IDs

• MDL Number: MFCD09703264
• PubChem SID: 164310047
• PubChem CID: 17499421

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1440639
• LogD (pH = 7.4): 1.1379864
• Log P: 1.1907364
• Molar Refractivity: 70.4599 cm^3
• Polarizability: 25.840809 Å^3
• Polar Surface Area: 41.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.376

Product Information

• Purity: 95%