Name: 1-N-Boc-3-Methylpiperidine-3-carboxylic acid
SKU: 534602-47-6

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Basic Information

Molecular Structure:
CAS No.:	534602-47-6
Name:	1-N-Boc-3-Methylpiperidine-3-carboxylic acid
Article Data:	3

Formula:	C₁₂H₂₁NO₄
Molecular Weight:	243.303
Synonyms:	1-(tert-Butoxycarbonyl)-3-(carboxy)-3-methylpiperidine;1-(tert-Butoxycarbonyl)-3-methylpiperidine-3-carboxylic acid;
Density:	1.122 g/cm³
Boiling Point:	359.512 °C at 760 mmHg
Flash Point:	171.227 °C
PSA:	66.84000
LogP:	2.04610

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Specification

The cas register number of 1-N-Boc-3-Methylpiperidine-3-carboxylic acid is 534602-47-6. It also can be called as 1-butanesulfonic acid, 1,2-piperidinedicarboxylic acid, 3-methyl-, 1-(1,1-dimethylethyl) ester and the Systematic name about this chemical is 1-tert-butoxycarbonyl-3-methyl-piperidine-2-carboxylic acid.

Physical properties about 1-N-Boc-3-Methylpiperidine-3-carboxylic acid are: (1)ACD/LogP: 2.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.671; (4)ACD/LogD (pH 7.4): ; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 11.8; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 66.84Å²; (13)Index of Refraction: 1.486; (14)Molar Refractivity: 62.255 cm³; (15)Molar Volume: 216.938 cm³; (16)Surface Tension: 40.519 dyne/cm; (17)Density: 1.122 g/cm³; (18)Flash Point: 171.227 °C; (19)Enthalpy of Vaporization: 66.472 kJ/mol; (20)Boiling Point: 359.512 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1.SMILES: CC1CCCN(C1C(=O)O)C(=O)OC(C)(C)C
2.InChI: InChI=1/C12H21NO4/c1-8-6-5-7-13(9(8)10(14)15)11(16)17-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,14,15)
3.InChIKey: OBOHPFVTEILYQF-UHFFFAOYAB
4.Std. InChI: InChI=1S/C12H21NO4/c1-8-6-5-7-13(9(8)10(14)15)11(16)17-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,14,15)