dichloro-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 69030
• Molecular Formular: C4HCl2NO2S
• Molecular Mass: 198.02724
• Monoisotopic Mass: 196.91050464
• SMILES: s1c(nc(c1Cl)C(=O)O)Cl
• Canonical SMILES: Clc1sc(c(n1)C(=O)O)Cl
• InChI: InChI=1S/C4HCl2NO2S/c5-2-1(3(8)9)7-4(6)10-2/h(H,8,9)
• InChIKey: YECAGDHSLDVMAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dichloro-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: dichloro-1,3-thiazole-4-carboxylic acid
• Synonyms: 2,5-Dichlorothiazole-4-carboxylic acid; 2,5-dichloro-1,3-thiazole-4-carboxylic acid

Database IDs

• CAS Number: 127426-30-6
• MDL Number: MFCD16615251
• PubChem SID: 162034759
• PubChem CID: 14555326

CALCULATED PROPERTIES

• Acid pKa: 3.0473397
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.059724
• LogD (pH = 7.4): -1.1091697
• Log P: 2.3595269
• Molar Refractivity: 37.1412 cm^3
• Polarizability: 14.813806 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.359

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%