benzyl 1,2,3,4-tetrahydropyridine-1-carboxylate

• ChemBase ID: 136660
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: c1ccc(cc1)COC(=O)N1CCCC=C1
• Canonical SMILES: O=C(N1CCCC=C1)OCc1ccccc1
• InChI: InChI=1S/C13H15NO2/c15-13(14-9-5-2-6-10-14)16-11-12-7-3-1-4-8-12/h1,3-5,7-9H,2,6,10-11H2
• InChIKey: LLRZWESXFFNSKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 1,2,3,4-tetrahydropyridine-1-carboxylate
• IUPAC Traditional name: benzyl 3,4-dihydro-2H-pyridine-1-carboxylate
• Synonyms: N-(Benzyloxycarbonyl)-1,2,3,4-tetrahydropyridine; N-Benzyloxycarbonyl-1,2,3,4-tetrahydropyridine; 3,4-Dihydro-1(2H)-pyridinecarboxylic Acid Phenylmethyl Ester

Database IDs

• CAS Number: 68471-58-9
• MDL Number: MFCD10566328
• PubChem SID: 162230930
• PubChem CID: 15637681

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6231732
• LogD (pH = 7.4): 2.6231732
• Log P: 2.6231732
• Molar Refractivity: 62.7306 cm^3
• Polarizability: 24.142948 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Oil
• Density: 1.123 g/mL at 25 °C
• Refractive Index: n20/D 1.552

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H15NO2

DETAILS

Sigma Aldrich - 740675

包装
1 g in glass bottle