2-[2-amino-4-(thiophen-2-yl)-1,3-thiazol-5-yl]acetic acid

• ChemBase ID: 31225
• Molecular Formular: C9H8N2O2S2
• Molecular Mass: 240.30202
• Monoisotopic Mass: 240.00271951
• SMILES: c1(c(sc(n1)N)CC(=O)O)c1sccc1
• Canonical SMILES: OC(=O)Cc1sc(nc1c1cccs1)N
• InChI: InChI=1S/C9H8N2O2S2/c10-9-11-8(5-2-1-3-14-5)6(15-9)4-7(12)13/h1-3H,4H2,(H2,10,11)(H,12,13)
• InChIKey: DSGCQCIYLMWRBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-amino-4-(thiophen-2-yl)-1,3-thiazol-5-yl]acetic acid
• IUPAC Traditional name: [2-amino-4-(thiophen-2-yl)-1,3-thiazol-5-yl]acetic acid
• Synonyms: (2-Amino-4-thiophen-2-yl-thiazol-5-yl)-acetic acid; 2-(2-amino-4-(thiophen-2-yl)thiazol-5-yl)acetic acid

Database IDs

• CAS Number: 300814-88-4
• MDL Number: MFCD00562965
• PubChem SID: 160994532
• PubChem CID: 1572748

CALCULATED PROPERTIES

• Acid pKa: 4.5953426
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9419073
• LogD (pH = 7.4): -0.802011
• Log P: 1.7377256
• Molar Refractivity: 58.1859 cm^3
• Polarizability: 23.105892 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.398

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%