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167757-46-2

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Basic Information
CAS No.: 167757-46-2
Name: benzyl 4-[amino(thiocarbonyl)]piperidine-1-carboxylate
Article Data: 1
Molecular Structure:
Molecular Structure of 167757-46-2 (benzyl 4-[amino(thiocarbonyl)]piperidine-1-carboxylate)
Formula: C14H18N2O2S
Molecular Weight: 278.375
Synonyms: 1-(Benzyloxycarbonyl)piperidine-4-carbothioamide;
Density: 1.253g/cm3
Melting Point: 128 °C
Boiling Point: 441.9 °C at 760 mmHg
Flash Point: 221.1 °C
Risk Codes:  Harmful:;
">  Harmful:;
PSA: 87.65000
LogP: 2.95950
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Specification

The 1-Piperidinecarboxylicacid, 4-(aminothioxomethyl)-, phenylmethyl ester, with CAS registry number 167757-46-2, has the systematic name of benzyl 4-carbamothioylpiperidine-1-carboxylate. Besides this, it is also called N1-Cbz-piperidine-4-thiocarboxamide. And the chemical formula of this chemical is C14H18N2O2S.

Physical properties of 1-Piperidinecarboxylicacid, 4-(aminothioxomethyl)-, phenylmethyl ester: (1)ACD/LogP: 1.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.68; (4)ACD/LogD (pH 7.4): 1.68; (5)ACD/BCF (pH 5.5): 11.18; (6)ACD/BCF (pH 7.4): 11.18; (7)ACD/KOC (pH 5.5): 195.95; (8)ACD/KOC (pH 7.4): 195.97; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 87.65 Å2; (13)Index of Refraction: 1.614; (14)Molar Refractivity: 77.43 cm3; (15)Molar Volume: 222.1 cm3; (16)Polarizability: 30.69×10-24cm3; (17)Surface Tension: 61 dyne/cm; (18)Density: 1.253 g/cm3; (19)Flash Point: 221.1 °C; (20)Enthalpy of Vaporization: 69.93 kJ/mol; (21)Boiling Point: 441.9 °C at 760 mmHg; (22)Vapour Pressure: 5.24E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCc1ccccc1)N2CCC(CC2)C(N)=S
(2)InChI: InChI=1/C14H18N2O2S/c15-13(19)12-6-8-16(9-7-12)14(17)18-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H2,15,19)
(3)InChIKey: NOXHDLSQVLNVJA-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C14H18N2O2S/c15-13(19)12-6-8-16(9-7-12)14(17)18-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H2,15,19)
(5)Std. InChIKey: NOXHDLSQVLNVJA-UHFFFAOYSA-N