2-[(furan-2-ylmethyl)amino]-6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

• ChemBase ID: 260847
• Molecular Formular: C10H8N4O2S
• Molecular Mass: 248.26112
• Monoisotopic Mass: 248.03679652
• SMILES: c12c(sc(n1)NCc1occc1)c(=O)[nH]cn2
• Canonical SMILES: O=c1[nH]cnc2c1sc(n2)NCc1ccco1
• InChI: InChI=1S/C10H8N4O2S/c15-9-7-8(12-5-13-9)14-10(17-7)11-4-6-2-1-3-16-6/h1-3,5H,4H2,(H2,11,12,13,14,15)
• InChIKey: CFPPMUCGINJTJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(furan-2-ylmethyl)amino]-6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• IUPAC Traditional name: 2-[(furan-2-ylmethyl)amino]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• Synonyms: 2-[(furan-2-ylmethyl)amino]-6H,7H-pyrimido[4,5-d][1,3]thiazol-7-one

Database IDs

• MDL Number: MFCD09041198
• PubChem SID: 164316757
• PubChem CID: 16767802

CALCULATED PROPERTIES

• Molar Refractivity: 64.876 cm^3
• Polarizability: 22.378172 Å^3
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.172888
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0520977
• LogD (pH = 7.4): 1.0457487
• Log P: 1.0521795

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 0.759

Product Information

• Purity: 95%