2-[2-(2-chloroacetamido)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 137373
• Molecular Formular: C7H7ClN2O3S
• Molecular Mass: 234.66008
• Monoisotopic Mass: 233.98659077
• SMILES: c1c(nc(s1)NC(=O)CCl)CC(=O)O
• Canonical SMILES: OC(=O)Cc1csc(n1)NC(=O)CCl
• InChI: InChI=1S/C7H7ClN2O3S/c8-2-5(11)10-7-9-4(3-14-7)1-6(12)13/h3H,1-2H2,(H,12,13)(H,9,10,11)
• InChIKey: CIBONMJTQXKNEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-chloroacetamido)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(2-chloroacetamido)-1,3-thiazol-4-yl]acetic acid
• Synonyms: 2-(2-Chloroacetamido)-4-thiazoleacetic acid; 2-(2-氯乙酰氨基)-4-噻唑乙酸

Database IDs

• CAS Number: 65243-18-7
• MDL Number: MFCD00239398
• PubChem SID: 24868383; 162231636
• PubChem CID: 1268097

CALCULATED PROPERTIES

• Acid pKa: 3.6863127
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6971835
• LogD (pH = 7.4): -2.196291
• Log P: 1.1149414
• Molar Refractivity: 51.2915 cm^3
• Polarizability: 19.33842 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Safety Statements: 26-27-36/37/39

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H7ClN2O3S