4-(tert-Butoxycarbonyl)piperazine-1-thiocarboxamide supplier

Name
4-THIOCARBAMOYL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
EINECS
CAS No. 196811-66-2
Article Data17
CAS DataBase
Density 1.214g/cm³
Solubility
Melting Point
Formula C₁₀H₁₉N₃O₂S
Boiling Point 354.7°C at 760 mmHg
Molecular Weight 245.346
Flash Point 168.3°C
Transport Information
Appearance
Safety
Risk Codes 22
Molecular Structure
Hazard Symbols Xn
Synonyms 4-Thiocarbamoylpiperazine-1-carboxylicacid tert-butyl ester;tert-Butyl 4-thiocarbamoylpiperazine-1-carboxylate;1-piperazinecarboxylic acid, 4-(aminothioxomethyl)-, 1,1-dimethylethyl ester;tert-Butyl 4-carbamothioylpiperazine-1-carboxylate;1-Boc-4-carbamothioylpiperazine;4-THIOCARBAMOYL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER;
PSA 90.89000
LogP 1.35880

4-(tert-Butoxycarbonyl)piperazine-1-thiocarboxamide Specification

The 4-(tert-Butoxycarbonyl)piperazine-1-thiocarboxamide, with the CAS registry number 196811-66-2, has the systematic name of tert-butyl 4-carbamothioylpiperazine-1-carboxylate. And the molecular formula of the chemical is C₁₀H₁₉N₃O₂S.

The characteristics of this chemical are as followings: (1)ACD/LogP: 0.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.35; (4)ACD/LogD (pH 7.4): 0.35; (5)ACD/BCF (pH 5.5): 1.09; (6)ACD/BCF (pH 7.4): 1.09; (7)ACD/KOC (pH 5.5): 37.01; (8)ACD/KOC (pH 7.4): 37.01; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 90.89 Å²; (13)Index of Refraction: 1.564; (14)Molar Refractivity: 65.76 cm³; (15)Molar Volume: 202 cm³; (16)Polarizability: 26.07×10^-24cm³; (17)Surface Tension: 55.6 dyne/cm; (18)Density: 1.214 g/cm³; (19)Flash Point: 168.3 °C; (20)Enthalpy of Vaporization: 59.98 kJ/mol; (21)Boiling Point: 354.7 °C at 760 mmHg; (22)Vapour Pressure: 3.29E-05 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: S=C(N)N1CCN(CC1)C(=O)OC(C)(C)C
(2)InChI: InChI=1/C10H19N3O2S/c1-10(2,3)15-9(14)13-6-4-12(5-7-13)8(11)16/h4-7H2,1-3H3,(H2,11,16)
(3)InChIKey: JBKRAGACGOPWFP-UHFFFAOYAL

Product Name

4-THIOCARBAMOYL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

4-(tert-Butoxycarbonyl)piperazine-1-thiocarboxamide Specification

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