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| CAS No.: | 166104-20-7 |
|---|---|
| Name: | 1-Boc-5-aminoindole |
| Article Data: | 11 |
| Molecular Structure: | |
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| Formula: | C13H16N2O2 |
| Molecular Weight: | 232.282 |
| Synonyms: | 1-(tert-Butoxycarbonyl)indol-5-amine;5-Aminoindole-1-carboxylic acid tert-butyl ester;tert-Butyl5-amino-1H-indole-1-carboxylate;1H-Indole-1-carboxylicacid, 5-amino-, 1,1-dimethylethyl ester;2-Methyl-2-propanyl 5-amino-1H-indole-1-carboxylate; |
| Density: | 1.167 g/cm3 |
| Boiling Point: | 384.15 °C at 760 mmHg |
| Flash Point: | 186.128 °C |
| PSA: | 57.25000 |
| LogP: | 3.58790 |
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Specification
The 1-Boc-5-aminoindole, with the CAS registry number 166104-20-7, is also known as 5-Amino-indole-1-carboxylic acid tert-butyl ester. It belongs to the product category of Pharmacetical. This chemical's molecular formula is C13H16N2O2 and molecular weight is 232.28. What's more, its systematic name is 2-Methyl-2-propanyl 5-amino-1H-indole-1-carboxylate.
Physical properties of 1-Boc-5-aminoindole are: (1)ACD/LogP: 2.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.56; (4)ACD/LogD (pH 7.4): 2.58; (5)ACD/BCF (pH 5.5): 50.80; (6)ACD/BCF (pH 7.4): 53.78; (7)ACD/KOC (pH 5.5): 569.59; (8)ACD/KOC (pH 7.4): 602.98; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 57.25 Å2; (13)Index of Refraction: 1.572; (14)Molar Refractivity: 65.446 cm3; (15)Molar Volume: 198.99 cm3; (16)Polarizability: 25.945×10-24cm3; (17)Surface Tension: 41.52 dyne/cm; (18)Density: 1.167 g/cm3; (19)Flash Point: 186.128 °C; (20)Enthalpy of Vaporization: 63.278 kJ/mol; (21)Boiling Point: 384.15 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)n2c1ccc(cc1cc2)N
(2)Std. InChI: InChI=1S/C13H16N2O2/c1-13(2,3)17-12(16)15-7-6-9-8-10(14)4-5-11(9)15/h4-8H,14H2,1-3H3
(3)Std. InChIKey: KYCVRKPFNLCHLL-UHFFFAOYSA-N