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

• ChemBase ID: 17422
• Molecular Formular: C11H13N3O2S
• Molecular Mass: 251.30482
• Monoisotopic Mass: 251.07284767
• SMILES: c12c(NC(C(=O)O)C)ncnc1sc(c2C)C
• Canonical SMILES: OC(=O)C(Nc1ncnc2c1c(C)c(s2)C)C
• InChI: InChI=1S/C11H13N3O2S/c1-5-7(3)17-10-8(5)9(12-4-13-10)14-6(2)11(15)16/h4,6H,1-3H3,(H,15,16)(H,12,13,14)
• InChIKey: LNPUNNQQEDZGFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06255213
• PubChem SID: 160980729
• PubChem CID: 3161773

CALCULATED PROPERTIES

• Acid pKa: 4.6665273
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4369597
• LogD (pH = 7.4): -0.2995021
• Log P: 2.1508832
• Molar Refractivity: 67.1983 cm^3
• Polarizability: 24.799505 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.659

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%