5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-ylmethanamine

• ChemBase ID: 24523
• Molecular Formular: C7H11N3S
• Molecular Mass: 169.24734
• Monoisotopic Mass: 169.06736837
• SMILES: c12=NCCCn1c(cs2)CN
• Canonical SMILES: NCc1csc2=NCCCn12
• InChI: InChI=1S/C7H11N3S/c8-4-6-5-11-7-9-2-1-3-10(6)7/h5H,1-4,8H2
• InChIKey: VOBPQLHBOFJXQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-ylmethanamine
• IUPAC Traditional name: 5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-ylmethanamine
• Synonyms: 1-(6,7-Dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)methanamine

Database IDs

• MDL Number: MFCD03011610
• PubChem SID: 160987830
• PubChem CID: 12335451

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.5822444
• LogD (pH = 7.4): -0.8984841
• Log P: -0.5017945
• Molar Refractivity: 49.0967 cm^3
• Polarizability: 18.402344 Å^3
• Polar Surface Area: 41.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false