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

• ChemBase ID: 15226
• Molecular Formular: C10H11N3O2S
• Molecular Mass: 237.27824
• Monoisotopic Mass: 237.05719761
• SMILES: c12c(sc(c2C)C)ncnc1NCC(=O)O
• Canonical SMILES: Cc1c(C)sc2c1c(NCC(=O)O)ncn2
• InChI: InChI=1S/C10H11N3O2S/c1-5-6(2)16-10-8(5)9(12-4-13-10)11-3-7(14)15/h4H,3H2,1-2H3,(H,14,15)(H,11,12,13)
• InChIKey: XZZINGVQMPIXPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03285338
• PubChem SID: 160978533
• PubChem CID: 724877

CALCULATED PROPERTIES

• Acid pKa: 4.6664987
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8273416
• LogD (pH = 7.4): -0.9000824
• Log P: 1.545645
• Molar Refractivity: 62.7044 cm^3
• Polarizability: 22.97134 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): 2.13

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%