3-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)propanoic acid

• ChemBase ID: 14599
• Molecular Formular: C11H13N3O2S
• Molecular Mass: 251.30482
• Monoisotopic Mass: 251.07284767
• SMILES: c12c(sc(c2C)C)ncnc1NCCC(=O)O
• Canonical SMILES: Cc1c(C)sc2c1c(NCCC(=O)O)ncn2
• InChI: InChI=1S/C11H13N3O2S/c1-6-7(2)17-11-9(6)10(13-5-14-11)12-4-3-8(15)16/h5H,3-4H2,1-2H3,(H,15,16)(H,12,13,14)
• InChIKey: ORTGYBZWTNZDIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)propanoic acid
• IUPAC Traditional name: 3-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)propanoic acid
• Synonyms: 3-(5,6-Dimethyl-thieno[2,3-d]pyrimidin-4-ylamino)-propionic acid

Database IDs

• MDL Number: MFCD03539088
• PubChem SID: 160977906
• PubChem CID: 724915

CALCULATED PROPERTIES

• Acid pKa: 4.8625855
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3262426
• LogD (pH = 7.4): -0.42248902
• Log P: 1.860025
• Molar Refractivity: 67.4038 cm^3
• Polarizability: 24.799606 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false