methyl 1-(1,3-benzothiazol-2-yl)piperidine-4-carboxylate

• ChemBase ID: 284156
• Molecular Formular: C14H16N2O2S
• Molecular Mass: 276.35404
• Monoisotopic Mass: 276.09324876
• SMILES: c1(nc2c(s1)cccc2)N1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C14H16N2O2S/c1-18-13(17)10-6-8-16(9-7-10)14-15-11-4-2-3-5-12(11)19-14/h2-5,10H,6-9H2,1H3
• InChIKey: ILNITRJPRKPIOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(1,3-benzothiazol-2-yl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-(1,3-benzothiazol-2-yl)piperidine-4-carboxylate
• Synonyms: methyl 1-(1,3-benzothiazol-2-yl)piperidine-4-carboxylate

Database IDs

• MDL Number: MFCD10638216
• PubChem SID: 180669687
• PubChem CID: 25626093

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1243033
• LogD (pH = 7.4): 3.1247644
• Log P: 3.1247704
• Molar Refractivity: 74.1816 cm^3
• Polarizability: 29.674934 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 2.369

Product Information

• Purity: 95%