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tert-Butyl 4-(1H-indol-3-yl)piperazine-1-carboxylate

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Name

tert-Butyl 4-(1H-indol-3-yl)piperazine-1-carboxylate

EINECS N/A
CAS No. 947498-87-5 Density 1.194 g/cm3
PSA 48.57000 LogP 3.22790
Solubility N/A Melting Point N/A
Formula C17H23N3O2 Boiling Point 475.3 °C at 760 mmHg
Molecular Weight 301.389 Flash Point 241.3 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 947498-87-5 (tert-Butyl 4-(1H-indol-3-yl)piperazine-1-carboxylate) Hazard Symbols N/A
Synonyms

tert-Butyl4-(1H-indol-3-yl)piperazine-1-carboxylate;

 

tert-Butyl 4-(1H-indol-3-yl)piperazine-1-carboxylate Specification

This chemical is called tert-Butyl 4-(1H-indol-3-yl)piperazine-1-carboxylate, and its systematic name is 1-piperazinecarboxylic acid, 4-(1H-indol-3-yl)-, 1,1-dimethylethyl ester. With the molecular formula of C17H23N3O2, its molecular weight is 301.38. The CAS registry number of this chemical is 947498-87-5.

Other characteristics of the tert-Butyl 4-(1H-indol-3-yl)piperazine-1-carboxylate can be summarised as followings: (1)ACD/LogP: 2.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.63; (4)ACD/LogD (pH 7.4): 2.01; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 17.98; (7)ACD/KOC (pH 5.5): 10.29; (8)ACD/KOC (pH 7.4): 245.9; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 48.57 Å2; (13)Index of Refraction: 1.606; (14)Molar Refractivity: 87.11 cm3; (15)Molar Volume: 252.3 cm3; (16)Polarizability: 34.53×10-24cm3; (17)Surface Tension: 51.3 dyne/cm; (18)Density: 1.194 g/cm3; (19)Flash Point: 241.3 °C; (20)Enthalpy of Vaporization: 73.88 kJ/mol; (21)Boiling Point: 475.3 °C at 760 mmHg; (22)Vapour Pressure: 3.36E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: CC(C)(C)OC(=O)N1CCN(CC1)c2c[nH]c3c2cccc3
2.InChI: InChI=1/C17H23N3O2/c1-17(2,3)22-16(21)20-10-8-19(9-11-20)15-12-18-14-7-5-4-6-13(14)15/h4-7,12,18H,8-11H2,1-3H3
3.InChIKey: QQBQPYPBAVBBSA-UHFFFAOYAS
4.Std. InChI: InChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-10-8-19(9-11-20)15-12-18-14-7-5-4-6-13(14)15/h4-7,12,18H,8-11H2,1-3H3
5.Std. InChIKey: QQBQPYPBAVBBSA-UHFFFAOYSA-N

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