1-Benzyloxycarbonyl-2-methylpiperidin-4-one supplier

Name
1-CBZ-2-METHYL-PIPERIDIN-4-ONE
EINECS
CAS No. 849928-34-3
Article Data9
CAS DataBase
Density 1.165 g/cm³
Solubility
Melting Point
Formula C₁₄H₁₇NO₃
Boiling Point 388.066 °C at 760 mmHg
Molecular Weight 247.294
Flash Point 188.496 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1-Benzyloxycarbonyl-2-methylpiperidin-4-one;2-Methyl-4-oxopiperidine-1-carboxylic acid benzyl ester;1-Cbz-2-methyl-piperidin-4-one;
PSA 46.61000
LogP 2.31450

1-Benzyloxycarbonyl-2-methylpiperidin-4-one Specification

The systematic name of 1-Piperidinecarboxylicacid, 2-methyl-4-oxo-, phenylmethyl ester is benzyl 2-methyl-4-oxo-piperidine-1-carboxylate. With the CAS registry number 849928-34-3, it is also named as 2-Methyl-4-oxopiperidine-1-carboxylic acid benzyl ester. In addition, its molecular formula is C₁₄H₁₇NO₃ and its molecular weight is 247.29.

The other characteristics of 1-Piperidinecarboxylicacid, 2-methyl-4-oxo-, phenylmethyl ester can be summarized as: (1)ACD/LogP: 1.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.786; (4)ACD/LogD (pH 7.4): 1.786; (5)ACD/BCF (pH 5.5): 13.412; (6)ACD/BCF (pH 7.4): 13.412; (7)ACD/KOC (pH 5.5): 223.188; (8)ACD/KOC (pH 7.4): 223.188; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 46.61 Å²; (13)Index of Refraction: 1.543; (14)Molar Refractivity: 66.902 cm³; (15)Molar Volume: 212.32 cm³; (16)Polarizability: 26.522×10^-24cm³; (17)Surface Tension: 44.913 dyne/cm; (18)Density: 1.165 g/cm³; (19)Flash Point: 188.496 °C; (20)Enthalpy of Vaporization: 63.722 kJ/mol; (21)Boiling Point: 388.066 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: CC1CC(=O)CCN1C(=O)OCc2ccccc2
(2)InChI: InChI=1/C14H17NO3/c1-11-9-13(16)7-8-15(11)14(17)18-10-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
(3)InChIKey: NKUKIRSAMUEXPP-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C14H17NO3/c1-11-9-13(16)7-8-15(11)14(17)18-10-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
(5)Std. InChIKey: NKUKIRSAMUEXPP-UHFFFAOYSA-N

Product Name

1-CBZ-2-METHYL-PIPERIDIN-4-ONE

1-Benzyloxycarbonyl-2-methylpiperidin-4-one Specification

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