Basic information
- Name:
1-Piperidinecarboxylicacid, 4-(iodomethyl)-, 1,1-dimethylethyl ester
- Superlist Name:
- 1-Boc-4-iodomethylpiperidine
- CAS No.:
145508-94-7
- Molecular Structure:
- Formula:
- C11H20INO2
- Molecular Weight:
- 325.18647
- Synonyms:
- 1,1-Dimethylethyl4-(iodomethyl)-1-piperidinecarboxylate;1-tert-Butoxycarbonyl-4-(iodomethyl)piperidine;4-(Iodomethyl)-1-piperidinecarboxylic acid 1,1-dimethylethyl ester;4-Iodomethylpiperidine-1-carboxylic acid tert-butyl ester;tert-Butyl4-(iodomethyl)-1-piperidinecarboxylate;
- Density:
- 1.448 g/cm3
- Boiling Point:
- 336.593 °C at 760 mmHg
- Flash Point:
- 157.366 °C
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Specification
The 1-Boc-4-iodomethylpiperidine with CAS registry number of 145508-94-7 is also called 1,1-Dimethylethyl4-(iodomethyl)-1-piperidinecarboxylate. The IUPAC name is tert-butyl 4-(iodomethyl)piperidine-1-carboxylate. In addition, the formula is C11H20INO2 and the molecular weight is 325.18647. It is a kind of Pharmacetical.
Physical properties about 1-Boc-4-iodomethylpiperidine are: (1)ACD/LogP: 3.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 111; (6)ACD/BCF (pH 7.4): 111; (7)ACD/KOC (pH 5.5): 1014; (8)ACD/KOC (pH 7.4): 1014; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.528; (14)Molar Refractivity: 69.103 cm3; (15)Molar Volume: 224.589 cm3; (16)Polarizability: 27.395 ×10-24cm3; (17)Surface Tension: 39.451 dyne/cm; (18)Density: 1.448 g/cm3; (19)Flash Point: 157.366 °C; (20)Enthalpy of Vaporization: 57.976 kJ/mol; (21)Boiling Point: 336.593 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N1CCC(CC1)CI
(2)InChI: InChI=1/C11H20INO2/c1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13/h9H,4-8H2,1-3H3
(3)InChIKey: RSMNYTJCWIDZAH-UHFFFAOYAA
