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

• ChemBase ID: 279931
• Molecular Formular: C8H7N3O2S
• Molecular Mass: 209.22508
• Monoisotopic Mass: 209.02589748
• SMILES: c12c(ncnc1NCC(=O)O)scc2
• Canonical SMILES: OC(=O)CNc1ncnc2c1ccs2
• InChI: InChI=1S/C8H7N3O2S/c12-6(13)3-9-7-5-1-2-14-8(5)11-4-10-7/h1-2,4H,3H2,(H,12,13)(H,9,10,11)
• InChIKey: ZRJOJSHEERKTDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({thieno[2,3-d]pyrimidin-4-yl}amino)acetic acid
• IUPAC Traditional name: {thieno[2,3-d]pyrimidin-4-ylamino}acetic acid
• Synonyms: (thieno[2,3-d]pyrimidin-4-ylamino)acetic acid

Database IDs

• MDL Number: MFCD08445087
• PubChem SID: 164335841
• PubChem CID: 16228506

CALCULATED PROPERTIES

• Acid pKa: 3.1998532
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.73902154
• LogD (pH = 7.4): -2.3289564
• Log P: -0.024562748
• Molar Refractivity: 52.6069 cm^3
• Polarizability: 19.478683 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.182

Product Information

• Purity: 95%