Name: tert-Butyl 4-(1H-indol-3-yl)piperazine-1-carboxylate
SKU: 947498-87-5

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Basic Information

Molecular Structure:
CAS No.:	947498-87-5
Name:	tert-Butyl 4-(1H-indol-3-yl)piperazine-1-carboxylate

Formula:	C₁₇H₂₃N₃O₂
Molecular Weight:	301.389
Synonyms:	tert-Butyl4-(1H-indol-3-yl)piperazine-1-carboxylate;
Density:	1.194 g/cm³
Boiling Point:	475.3 °C at 760 mmHg
Flash Point:	241.3 °C
PSA:	48.57000
LogP:	3.22790

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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