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

• ChemBase ID: 250593
• Molecular Formular: C11H13N3O2S
• Molecular Mass: 251.30482
• Monoisotopic Mass: 251.07284767
• SMILES: c12c(sc(c2C)C)nc(nc1NCC(=O)O)C
• Canonical SMILES: OC(=O)CNc1nc(C)nc2c1c(C)c(s2)C
• InChI: InChI=1S/C11H13N3O2S/c1-5-6(2)17-11-9(5)10(12-4-8(15)16)13-7(3)14-11/h4H2,1-3H3,(H,15,16)(H,12,13,14)
• InChIKey: QKYUXBPGZCUXOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({trimethylthieno[2,3-d]pyrimidin-4-yl}amino)acetic acid
• IUPAC Traditional name: ({trimethylthieno[2,3-d]pyrimidin-4-yl}amino)acetic acid
• Synonyms: [(2,5,6-trimethylthieno[2,3-d]pyrimidin-4-yl)amino]acetic acid

Database IDs

• MDL Number: MFCD06255222
• PubChem SID: 164306503
• PubChem CID: 4737006

CALCULATED PROPERTIES

• Acid pKa: 3.8645103
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3901541
• LogD (pH = 7.4): -0.18159199
• Log P: 1.5854574
• Molar Refractivity: 67.3288 cm^3
• Polarizability: 24.724678 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.629

Product Information

• Purity: 95%