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

• ChemBase ID: 42407
• Molecular Formular: C11H15ClN2O2S
• Molecular Mass: 274.767
• Monoisotopic Mass: 274.05427641
• SMILES: c1(ncc(s1)CN1CCC(C(=O)OC)CC1)Cl
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1cnc(s1)Cl
• InChI: InChI=1S/C11H15ClN2O2S/c1-16-10(15)8-2-4-14(5-3-8)7-9-6-13-11(12)17-9/h6,8H,2-5,7H2,1H3
• InChIKey: CZFIQNFGUCDBED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidine-4-carboxylate
• Synonyms: Methyl 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-piperidinecarboxylate

Database IDs

• MDL Number: MFCD03001294
• PubChem SID: 162047170
• PubChem CID: 2764403

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.87801397
• LogD (pH = 7.4): 1.7964289
• Log P: 1.8388938
• Molar Refractivity: 67.7701 cm^3
• Polarizability: 26.474806 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 132 - 134 °C @ 0.01mm Hg; 132-134°C/0.01mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%