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| CAS No.: | 115655-41-9 |
|---|---|
| Name: | 4-AMINO-1-CBZ-PIPERIDINE-4-CARBOXYLIC ACID |
| Molecular Structure: | |
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| Formula: | C14H18N2O4 |
| Molecular Weight: | 278.308 |
| Synonyms: | 4-Amino-1-[(benzyloxy)carbonyl]-4-piperidinecarboxylic acid; |
| Density: | 1.3 g/cm3 |
| Boiling Point: | 468.98 °C at 760 mmHg |
| Flash Point: | 237.431 °C |
| PSA: | 92.86000 |
| LogP: | 1.83930 |
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Specification
The 1,4-Piperidinedicarboxylicacid, 4-amino-, 1-(phenylmethyl) ester, with its CAS registry number 115655-41-9, has the systematic name of 4-amino-1-[(benzyloxy)carbonyl]piperidine-4-carboxylic acid. Besides, this chemical has the molecular foumula of C14H18N2O4.
The characteristics of 1,4-Piperidinedicarboxylicacid, 4-amino-, 1-(phenylmethyl) ester are as follows: (1)ACD/LogP: 0.99; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 6; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 92.86 Å2; (11)Index of Refraction: 1.583; (12)Molar Refractivity: 71.62 cm3; (13)Molar Volume: 214 cm3; (14)Polarizability: 28.39×10-24cm3; (15)Surface Tension: 59.5 dyne/cm; (16)Density: 1.299 g/cm3; (17)Flash Point: 237.4 °C; (18)Enthalpy of Vaporization: 77.04 kJ/mol; (19)Boiling Point: 469 °C at 760 mmHg; (20)Vapour Pressure: 1.34E-09 mmHg at 25°C.
What's more, the following datas could be converted into the molecular structure:
(1)SMILES:NC1(CCN(CC1)C(=O)OCc2ccccc2)C(O)=O
(2)InChI:InChI=1/C14H18N2O4/c15-14(12(17)18)6-8-16(9-7-14)13(19)20-10-11-4-2-1-3-5-11/h1-5H,6-10,15H2,(H,17,18)
(3)InChIKey:IGBNRWWMKJGMLH-UHFFFAOYAR
(4)InChI=1S/C14H18N2O4/c15-14(12(17)18)6-8-16(9-7-14)13(19)20-10-11-4-2-1-3-5-11/h1-5H,6-10,15H2,(H,17,18)
(5)Std. InChIKey:IGBNRWWMKJGMLH-UHFFFAOYSA-N