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

• ChemBase ID: 14600
• Molecular Formular: C11H13N3O2S
• Molecular Mass: 251.30482
• Monoisotopic Mass: 251.07284767
• SMILES: c12c(sc(c2)CC)ncnc1NCCC(=O)O
• Canonical SMILES: CCc1sc2c(c1)c(NCCC(=O)O)ncn2
• InChI: InChI=1S/C11H13N3O2S/c1-2-7-5-8-10(12-4-3-9(15)16)13-6-14-11(8)17-7/h5-6H,2-4H2,1H3,(H,15,16)(H,12,13,14)
• InChIKey: FRKLHYPYUBUYJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03678270
• PubChem SID: 160977907
• PubChem CID: 647613

CALCULATED PROPERTIES

• Acid pKa: 3.584447
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.95725244
• LogD (pH = 7.4): -0.7511093
• Log P: 1.5865523
• Molar Refractivity: 66.8866 cm^3
• Polarizability: 24.879944 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.403

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%