propan-2-yl 2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetate

• ChemBase ID: 263976
• Molecular Formular: C9H12ClNO2S
• Molecular Mass: 233.71508
• Monoisotopic Mass: 233.02772731
• SMILES: n1c(scc1CCl)CC(=O)OC(C)C
• Canonical SMILES: ClCc1csc(n1)CC(=O)OC(C)C
• InChI: InChI=1S/C9H12ClNO2S/c1-6(2)13-9(12)3-8-11-7(4-10)5-14-8/h5-6H,3-4H2,1-2H3
• InChIKey: LHYDYCXHUPTVDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetate
• IUPAC Traditional name: isopropyl 2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetate
• Synonyms: propan-2-yl 2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetate

Database IDs

• MDL Number: MFCD09049343
• PubChem SID: 164319886
• PubChem CID: 16776892

CALCULATED PROPERTIES

• Acid pKa: 19.432148
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2352722
• LogD (pH = 7.4): 2.2353222
• Log P: 2.2353227
• Molar Refractivity: 55.3324 cm^3
• Polarizability: 21.847725 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.564

Product Information

• Purity: 95%