5-chloro-[1,3]thiazolo[5,4-d]pyrimidin-2-amine

• ChemBase ID: 248764
• Molecular Formular: C5H3ClN4S
• Molecular Mass: 186.62212
• Monoisotopic Mass: 185.9766948
• SMILES: s1c2nc(ncc2nc1N)Cl
• Canonical SMILES: Clc1ncc2c(n1)sc(n2)N
• InChI: InChI=1S/C5H3ClN4S/c6-4-8-1-2-3(10-4)11-5(7)9-2/h1H,(H2,7,9)
• InChIKey: ONMGRHDYVJLZID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-[1,3]thiazolo[5,4-d]pyrimidin-2-amine
• IUPAC Traditional name: 5-chloro-[1,3]thiazolo[5,4-d]pyrimidin-2-amine
• Synonyms: 5-chloro-[1,3]thiazolo[5,4-d]pyrimidin-2-amine

Database IDs

• MDL Number: MFCD20482369
• PubChem SID: 164304674
• PubChem CID: 58357219

CALCULATED PROPERTIES

• Acid pKa: 15.936803
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3212976
• LogD (pH = 7.4): 1.3212979
• Log P: 1.3212979
• Molar Refractivity: 43.4179 cm^3
• Polarizability: 16.432148 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 0.757

Product Information

• Purity: 95%