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Cas Database |
| Name |
1-Boc-4-(2-hydroxymethylphenylamino)piperidine |
EINECS | N/A |
| CAS No. | 162045-29-6 | Density | 1.163 g/cm3 |
| PSA | 61.80000 | LogP | 3.00120 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C17H26N2O3 | Boiling Point | 466.398 °C at 760 mmHg |
| Molecular Weight | 306.40 | Flash Point | 235.869 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
tert-butyl 4-{[2-(hydroxymethyl)phenyl]amino}piperidine-1-carboxylate;1-Piperidinecarboxylic acid, 4-[[2-(hydroxymethyl)phenyl]amino]-, 1,1-dimethylethyl ester; |
Article Data | 4 |
1-Boc-4-(2-hydroxymethylphenylamino)piperidine Specification
The 1-Boc-4-(2-hydroxymethylphenylamino)piperidine, with the CAS registry number 162045-29-6, has the systematic name of tert-butyl 4-{[2-(hydroxymethyl)phenyl]amino}piperidine-1-carboxylate. And the molecular formula of the chemical is C17H26N2O3.
The characteristics of this chemical are as followings: (1)ACD/LogP: 1.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 7; (6)ACD/BCF (pH 7.4): 8; (7)ACD/KOC (pH 5.5): 141; (8)ACD/KOC (pH 7.4): 160; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 61.8 Å2; (13)Index of Refraction: 1.575; (14)Molar Refractivity: 87.118 cm3; (15)Molar Volume: 263.454 cm3; (16)Polarizability: 34.536×10-24cm3; (17)Surface Tension: 51.119 dyne/cm; (18)Density: 1.163 g/cm3; (19)Flash Point: 235.869 °C; (20)Enthalpy of Vaporization: 76.72 kJ/mol; (21)Boiling Point: 466.398 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N2CCC(Nc1ccccc1CO)CC2
(2)InChI: InChI=1/C17H26N2O3/c1-17(2,3)22-16(21)19-10-8-14(9-11-19)18-15-7-5-4-6-13(15)12-20/h4-7,14,18,20H,8-12H2,1-3H3
(3)InChIKey: InChI=1/C17H26N2O3/c1-17(2,3)22-16(21)19-10-8-14(9-11-19)18-15-7-5-4-6-13(15)12-20/h4-7,14,18,20H,8-12H2,1-3H3
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