ethyl 1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidine-4-carboxylate

• ChemBase ID: 44112
• Molecular Formular: C15H19N3O2S
• Molecular Mass: 305.39526
• Monoisotopic Mass: 305.11979786
• SMILES: c12c(nsn1)ccc(c2)CN1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C15H19N3O2S/c1-2-20-15(19)12-5-7-18(8-6-12)10-11-3-4-13-14(9-11)17-21-16-13/h3-4,9,12H,2,5-8,10H2,1H3
• InChIKey: HMRNIHRDRVTEQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidine-4-carboxylate
• Synonyms: Ethyl 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-piperidinecarboxylate; Ethyl 1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidine-4-carboxylate

Database IDs

• CAS Number: 874834-12-5
• MDL Number: MFCD06808682
• PubChem SID: 162048875
• PubChem CID: 18526214

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.87918854
• LogD (pH = 7.4): 2.3996089
• Log P: 2.6340842
• Molar Refractivity: 82.9827 cm^3
• Polarizability: 32.924892 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50 °C; 48-50°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%