-
Name
1-[(TERT-BUTYL)OXYCARBONYL]-3-BENZYLPIPERIDINE-3-CARBOXYLIC ACID
- EINECS
- CAS No. 170838-83-2
- Density 1.167g/cm3
- Solubility
- Melting Point
- Formula C18H25NO4
- Boiling Point 456.9 °C at 760 mmHg
- Molecular Weight 319.4
- Flash Point 230.1 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms 1-[(TERT-BUTYL)OXYCARBONYL]-3-BENZYLPIPERIDINE-3-CARBOXYLIC ACID;3-BENZYL-PIPERIDINE-1,3-DICARBOXYLIC ACID 1-TERT-BUTYL ESTER;1-BOC-3-BENZYL-PIPERIDINE-3-CARBOXYLIC ACID;1,3-Piperidinedicarboxylic acid, 3-(phenylmethyl)-, 1-(1,1-dimethylethyl) ester;3-Benzyl-1-(tert-butoxycarbonyl)piperidine-3-carboxylic acid;1-Boc-3-benzyl-3-piperidinecarboxylic acid
- PSA 66.84000
- LogP 3.26890
1,3-Piperidinedicarboxylicacid, 3-(phenylmethyl)-, 1-(1,1-dimethylethyl) ester Specification
The 1,3-Piperidinedicarboxylicacid, 3-(phenylmethyl)-, 1-(1,1-dimethylethyl) ester, with CAS registry number 170838-83-2, belongs to the following product category: Pharmacetical. It has the systematic name of 3-benzyl-1-(tert-butoxycarbonyl)piperidine-3-carboxylic acid. And the chemical formula of this chemical is C18H25NO4.
Physical properties of 1,3-Piperidinedicarboxylicacid, 3-(phenylmethyl)-, 1-(1,1-dimethylethyl) ester: (1)ACD/LogP: 3.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.14; (4)ACD/LogD (pH 7.4): 0.34; (5)ACD/BCF (pH 5.5): 13.31; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 105.92; (8)ACD/KOC (pH 7.4): 1.69; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.545; (14)Molar Refractivity: 86.61 cm3; (15)Molar Volume: 273.6 cm3; (16)Polarizability: 34.33×10-24cm3; (17)Surface Tension: 48.3 dyne/cm; (18)Density: 1.167 g/cm3; (19)Flash Point: 230.1 °C; (20)Enthalpy of Vaporization: 75.54 kJ/mol; (21)Boiling Point: 456.9 °C at 760 mmHg; (22)Vapour Pressure: 3.86E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N1CC(C(=O)O)(CCC1)Cc2ccccc2
(2)InChI: InChI=1/C18H25NO4/c1-17(2,3)23-16(22)19-11-7-10-18(13-19,15(20)21)12-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3,(H,20,21)
(3)InChIKey: SLWITFDUIZLEJL-UHFFFAOYAR
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