2-({6-methylthieno[2,3-d]pyrimidin-4-yl}amino)acetic acid

• ChemBase ID: 114759
• Molecular Formular: C9H9N3O2S
• Molecular Mass: 223.25166
• Monoisotopic Mass: 223.04154754
• SMILES: c12c(sc(c2)C)ncnc1NCC(=O)O
• Canonical SMILES: OC(=O)CNc1ncnc2c1cc(s2)C
• InChI: InChI=1S/C9H9N3O2S/c1-5-2-6-8(10-3-7(13)14)11-4-12-9(6)15-5/h2,4H,3H2,1H3,(H,13,14)(H,10,11,12)
• InChIKey: BEUSESLRQQGRGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({6-methylthieno[2,3-d]pyrimidin-4-yl}amino)acetic acid
• IUPAC Traditional name: ({6-methylthieno[2,3-d]pyrimidin-4-yl}amino)acetic acid
• Synonyms: N-(6-Methylthieno[2,3-d]pyrimidin-4-yl)glycine

Database IDs

• MDL Number: MFCD06255217
• PubChem SID: 162100675
• PubChem CID: 4737001

CALCULATED PROPERTIES

• Acid pKa: 3.386656
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.094504245
• LogD (pH = 7.4): -1.5687851
• Log P: 0.80493236
• Molar Refractivity: 57.6632 cm^3
• Polarizability: 21.224815 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.568

Product Information

• Purity: 95+%