methyl 1-(4-chloro-5-formyl-1,3-thiazol-2-yl)piperidine-4-carboxylate

• ChemBase ID: 66259
• Molecular Formular: C11H13ClN2O3S
• Molecular Mass: 288.75052
• Monoisotopic Mass: 288.03354097
• SMILES: s1c(nc(c1C=O)Cl)N1CCC(CC1)C(=O)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)c1nc(c(s1)C=O)Cl
• InChI: InChI=1S/C11H13ClN2O3S/c1-17-10(16)7-2-4-14(5-3-7)11-13-9(12)8(6-15)18-11/h6-7H,2-5H2,1H3
• InChIKey: ALFXRLGWNCUESD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(4-chloro-5-formyl-1,3-thiazol-2-yl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-(4-chloro-5-formyl-1,3-thiazol-2-yl)piperidine-4-carboxylate
• Synonyms: 4-Chloro-2-(4-carbomethoxyl-1-piperidinyl)-5-thiazolecarboxaldehyde

Database IDs

• CAS Number: 914348-64-4
• MDL Number: MFCD03453088
• PubChem SID: 162031998
• PubChem CID: 45036815

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3125005
• LogD (pH = 7.4): 2.3125007
• Log P: 2.3125007
• Molar Refractivity: 70.5535 cm^3
• Polarizability: 26.224653 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%