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252978-89-5

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Basic Information
CAS No.: 252978-89-5
Name: 4-(1H-INDOL-4-YL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
Article Data: 9
Molecular Structure:
Molecular Structure of 252978-89-5 (4-(1H-INDOL-4-YL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER)
Formula: C17H23N3O2
Molecular Weight: 301.389
Synonyms: 1-(1-tert-Butoxycarbonyl)-4-(4-indolyl)piperazine;tert-Butyl 4-(1H-indol-4-yl)piperazine-1-carboxylate;
Density: 1.194 g/cm3
Melting Point: 139℃
Boiling Point: 475.31 °C at 760 mmHg
Flash Point: 241.259 °C
PSA: 48.57000
LogP: 3.22790
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Specification

The 1-Piperazinecarboxylicacid, 4-(1H-indol-4-yl)-, 1,1-dimethylethyl ester is an organic compound with the formula C17H23N3O2. The IUPAC name of this chemical is tert-butyl 4-(1H-indol-4-yl)piperazine-1-carboxylate. With the CAS registry number 252978-89-5, it is also named as 1-Boc-4-(1H-indol-4-yl)piperazine.

Physical properties about 1-Piperazinecarboxylicacid, 4-(1H-indol-4-yl)-, 1,1-dimethylethyl ester are: (1)ACD/LogP: 3.16; (2)ACD/LogD (pH 5.5): 2; (3)ACD/LogD (pH 7.4): 2; (4)ACD/BCF (pH 5.5): 6; (5)ACD/BCF (pH 7.4): 26; (6)ACD/KOC (pH 5.5): 87; (7)ACD/KOC (pH 7.4): 352; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 48.57 Å2; (12)Index of Refraction: 1.607; (13)Molar Refractivity: 87.115 cm3; (14)Molar Volume: 252.383 cm3; (15)Polarizability: 34.535×10-24cm3; (16)Surface Tension: 51.302 dyne/cm; (17)Density: 1.194 g/cm3; (18)Flash Point: 241.259 °C; (19)Enthalpy of Vaporization: 73.88 kJ/mol; (20)Boiling Point: 475.31 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)N1CCN(CC1)c2cccc3nccc23
(2)InChI: InChI=1/C17H23N3O2/c1-17(2,3)22-16(21)20-11-9-19(10-12-20)15-6-4-5-14-13(15)7-8-18-14/h4-8,18H,9-12H2,1-3H3
(3)InChIKey: OEAMZRWFIQSVJQ-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C17H23N3O2/c1-17(2,3)22-16(21)20-11-9-19(10-12-20)15-6-4-5-14-13(15)7-8-18-14/h4-8,18H,9-12H2,1-3H3
(5)Std. InChIKey: OEAMZRWFIQSVJQ-UHFFFAOYSA-N