[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine

• ChemBase ID: 289122
• Molecular Formular: C5H5N5S
• Molecular Mass: 167.1917
• Monoisotopic Mass: 167.02656619
• SMILES: Nc1nc2ncnc(N)c2s1
• Canonical SMILES: Nc1sc2c(n1)ncnc2N
• InChI: InChI=1S/C5H5N5S/c6-3-2-4(9-1-8-3)10-5(7)11-2/h1H,(H4,6,7,8,9,10)
• InChIKey: GUAFRDFLFKZWEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine
• IUPAC Traditional name: [1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine
• Synonyms: Thiazolo[4,5-d]pyrimidine-2,7-diamine

Database IDs

• CAS Number: 30162-02-8
• PubChem SID: 180674653
• PubChem CID: 10953913

CALCULATED PROPERTIES

• Acid pKa: 15.395626
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.078028426
• LogD (pH = 7.4): 0.13504292
• Log P: 0.13582158
• Molar Refractivity: 44.5534 cm^3
• Polarizability: 15.513319 Å^3
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%