methyl 4-aminothieno[2,3-d]pyrimidine-6-carboxylate

• ChemBase ID: 51908
• Molecular Formular: C8H7N3O2S
• Molecular Mass: 209.22508
• Monoisotopic Mass: 209.02589748
• SMILES: c12c(sc(c1)C(=O)OC)ncnc2N
• Canonical SMILES: COC(=O)c1sc2c(c1)c(N)ncn2
• InChI: InChI=1S/C8H7N3O2S/c1-13-8(12)5-2-4-6(9)10-3-11-7(4)14-5/h2-3H,1H3,(H2,9,10,11)
• InChIKey: ZEWBGJXFMLNCFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-aminothieno[2,3-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: methyl 4-aminothieno[2,3-d]pyrimidine-6-carboxylate
• Synonyms: Methyl 4-aminothieno[2,3-d]pyrimidine-6-carboxylate

Database IDs

• CAS Number: 155087-15-3
• MDL Number: MFCD09842619
• PubChem SID: 162056671
• PubChem CID: 21782001

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1762835
• LogD (pH = 7.4): 1.1944336
• Log P: 1.1946703
• Molar Refractivity: 52.8383 cm^3
• Polarizability: 19.717316 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 266 - 268 °C; 266-268°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%