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860624-87-9

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Basic Information
CAS No.: 860624-87-9
Name: 1H-Indole-1,7-dicarboxylic acid, 5-bromo-2,3-dihydro-, 1-(1,1-dimethylethyl) 7-methyl ester
Article Data: 8
Molecular Structure:
Molecular Structure of 860624-87-9 (1H-Indole-1,7-dicarboxylic acid, 5-bromo-2,3-dihydro-, 1-(1,1-dimethylethyl) 7-methyl ester)
Formula: C15H18BrNO4
Molecular Weight: 356.216
Synonyms: Methyl 1-N-Boc-5-bromo-2,3-dihydro-1H-indole-7-carboxylate;1-tert-Butyl 7-methyl 5-bromoindoline-1,7-dicarboxylate;
Density: 1.42 g/cm3
Boiling Point: 441.457 °C at 760 mmHg
Flash Point: 220.786 °C
PSA: 55.84000
LogP: 3.59830
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Specification

1,1-Dimethylethyl 7-(methoxycarbonyl)-5-bromo-2,3-dihydro-1H-indole-1-carboxylate, with the CAS registry number 860624-87-9, is also named as 1H-Indole-1,7-dicarboxylic acid, 5-bromo-2,3-dihydro-, 1-(1,1-dimethylethyl) 7-methyl ester. This chemical's molecular formula is C15H18BrNO4 and molecular weight is 356.21. What's more, its systematic name is 7-Methyl 1-(2-methyl-2-propanyl) 5-bromo-1,7-indolinedicarboxylate.

Physical properties of 1,1-Dimethylethyl 7-(methoxycarbonyl)-5-bromo-2,3-dihydro-1H-indole-1-carboxylate are: (1)ACD/LogP: 4.223; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.22; (4)ACD/LogD (pH 7.4): 4.22; (5)ACD/BCF (pH 5.5): 953.21; (6)ACD/BCF (pH 7.4): 953.21; (7)ACD/KOC (pH 5.5): 4721.77; (8)ACD/KOC (pH 7.4): 4721.77; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.564; (14)Molar Refractivity: 81.66 cm3; (15)Molar Volume: 250.846 cm3; (16)Polarizability: 32.373×10-24cm3; (17)Surface Tension: 46.7 dyne/cm; (18)Density: 1.42 g/cm3; (19)Flash Point: 220.786 °C; (20)Enthalpy of Vaporization: 69.876 kJ/mol; (21)Boiling Point: 441.457 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)N1CCc2c1c(cc(c2)Br)C(=O)OC
(2)Std. InChI: InChI=1S/C15H18BrNO4/c1-15(2,3)21-14(19)17-6-5-9-7-10(16)8-11(12(9)17)13(18)20-4/h7-8H,5-6H2,1-4H3
(3)Std. InChIKey: CULROCIUGVJNGP-UHFFFAOYSA-N