2-[(dimethylamino)methyl]-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 308712
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: c1(nc(sc1)CN(C)C)C(=O)O
• Canonical SMILES: CN(Cc1scc(n1)C(=O)O)C
• InChI: InChI=1S/C7H10N2O2S/c1-9(2)3-6-8-5(4-12-6)7(10)11/h4H,3H2,1-2H3,(H,10,11)
• InChIKey: AKNVFSITWXYYRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethylamino)methyl]-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-[(dimethylamino)methyl]-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-[(dimethylamino)methyl]-1,3-thiazole-4-carboxylic acid

Database IDs

• CAS Number: 221323-50-8
• MDL Number: MFCD11913655

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0241227
• LogD (pH = 7.4): -2.3700676
• Log P: -2.0187395
• Molar Refractivity: 46.0203 cm^3
• Polarizability: 17.589521 Å^3
• Polar Surface Area: 53.43 Å^2