2-(1-ethoxyethyl)-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 277106
• Molecular Formular: C9H13NO3S
• Molecular Mass: 215.26942
• Monoisotopic Mass: 215.06161428
• SMILES: c1(sc(nc1C)C(OCC)C)C(=O)O
• Canonical SMILES: CCOC(c1nc(c(s1)C(=O)O)C)C
• InChI: InChI=1S/C9H13NO3S/c1-4-13-6(3)8-10-5(2)7(14-8)9(11)12/h6H,4H2,1-3H3,(H,11,12)
• InChIKey: VHHNAKXPUMJMLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-ethoxyethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(1-ethoxyethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(1-ethoxyethyl)-4-methyl-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD19686324
• PubChem SID: 164333016
• PubChem CID: 54594495

CALCULATED PROPERTIES

• Acid pKa: 3.0376203
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0010818
• LogD (pH = 7.4): -2.0421252
• Log P: 1.4279464
• Molar Refractivity: 53.0348 cm^3
• Polarizability: 20.379465 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 1.326

Product Information

• Purity: 95%