ethyl 2-amino-4-chlorothieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase ID: 61879
• Molecular Formular: C9H8ClN3O2S
• Molecular Mass: 257.69672
• Monoisotopic Mass: 257.00257519
• SMILES: c12c(cc(s2)C(=O)OCC)c(nc(n1)N)Cl
• Canonical SMILES: CCOC(=O)c1sc2c(c1)c(Cl)nc(n2)N
• InChI: InChI=1S/C9H8ClN3O2S/c1-2-15-8(14)5-3-4-6(10)12-9(11)13-7(4)16-5/h3H,2H2,1H3,(H2,11,12,13)
• InChIKey: RVSQDXBPGDMBIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-chlorothieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-chlorothieno[2,3-d]pyrimidine-6-carboxylate
• Synonyms: ethyl 2-amino-4-chlorothieno[2,3-d]pyrimidine-6-carboxylate; Ethyl 2-amino-4-chlorothieno[2,3-d]-pyrimidine-6-carboxylate

Database IDs

• CAS Number: 847560-46-7
• MDL Number: MFCD18074287
• PubChem SID: 162027618
• PubChem CID: 16096301

CALCULATED PROPERTIES

• Acid pKa: 15.707677
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4598548
• LogD (pH = 7.4): 2.4600263
• Log P: 2.4600286
• Molar Refractivity: 63.0855 cm^3
• Polarizability: 23.561712 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255 °C; 253-255°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%