-
Name
1,4-Piperidinedicarboxylic acid, 4-methyl-, 1-(1,1-dimethylethyl) 4-methyl ester
- EINECS
- CAS No. 724790-59-4
- Article Data17
- CAS DataBase
- Density 1.068g/cm3
- Solubility
- Melting Point
- Formula C13H23NO4
- Boiling Point 313.2 °C at 760 mmHg
- Molecular Weight 257.33
- Flash Point 143.2 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 4-(Methoxycarbonyl)-4-methylpiperidine-1-carboxylicacid tert-butyl ester;
- PSA 66.84000
- LogP 2.55920
1-Boc-4-methylpiperidine-4-carboxylic acid methyl ester Specification
The 1-Boc-4-methylpiperidine-4-carboxylic acid methyl ester, with CAS registry number 724790-59-4, has the systematic name of 1,4-piperidinedicarboxylic acid, 4-methyl-, 1-(1,1-dimethylethyl) 4-methyl ester. Besides this, it is also called 1-tert-Butyl 4-methyl 4-methylpiperidine-1,4-dicarboxylate. And the chemical formula of this chemical is C13H23NO4.
Physical properties of 1-Boc-4-methylpiperidine-4-carboxylic acid methyl ester: (1)ACD/LogP: 2.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.05; (4)ACD/LogD (pH 7.4): 2.05; (5)ACD/BCF (pH 5.5): 21.16; (6)ACD/BCF (pH 7.4): 21.16; (7)ACD/KOC (pH 5.5): 309.34; (8)ACD/KOC (pH 7.4): 309.34; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.468; (14)Molar Refractivity: 67 cm3; (15)Molar Volume: 240.7 cm3; (16)Polarizability: 26.56×10-24cm3; (17)Surface Tension: 36.3 dyne/cm; (18)Enthalpy of Vaporization: 55.43 kJ/mol; (19)Vapour Pressure: 0.000504 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CC1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)OC
(2)InChI: InChI=1/C13H23NO4/c1-12(2,3)18-11(16)14-8-6-13(4,7-9-14)10(15)17-5/h6-9H2,1-5H3
(3)InChIKey: SNBGURLVYHVYEB-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C13H23NO4/c1-12(2,3)18-11(16)14-8-6-13(4,7-9-14)10(15)17-5/h6-9H2,1-5H3
(5)Std. InChIKey: SNBGURLVYHVYEB-UHFFFAOYSA-N
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