methyl 2-[(2-chloro-1,3-thiazol-5-yl)methoxy]benzoate

• ChemBase ID: 40496
• Molecular Formular: C12H10ClNO3S
• Molecular Mass: 283.7307
• Monoisotopic Mass: 283.00699187
• SMILES: c1(ncc(s1)COc1c(C(=O)OC)cccc1)Cl
• Canonical SMILES: COC(=O)c1ccccc1OCc1cnc(s1)Cl
• InChI: InChI=1S/C12H10ClNO3S/c1-16-11(15)9-4-2-3-5-10(9)17-7-8-6-14-12(13)18-8/h2-6H,7H2,1H3
• InChIKey: OOPMTXOMEHHFKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2-chloro-1,3-thiazol-5-yl)methoxy]benzoate
• IUPAC Traditional name: methyl 2-[(2-chloro-1,3-thiazol-5-yl)methoxy]benzoate
• Synonyms: methyl 2-[(2-chloro-1,3-thiazol-5-yl)methoxy]benzenecarboxylate; Methyl 2-[(2-chloro-1,3-thiazol-5-yl)methoxy]-benzenecarboxylate

Database IDs

• MDL Number: MFCD01568783
• PubChem SID: 162045259
• PubChem CID: 2763524

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2487688
• LogD (pH = 7.4): 3.2487712
• Log P: 3.2487712
• Molar Refractivity: 69.1775 cm^3
• Polarizability: 26.721308 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64 °C; 62-64°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%