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CAS No.: | 264916-06-5 |
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Name: | TERT-BUTYL 5-AMINOISOINDOLINE-2-CARBOXYLATE |
Article Data: | 8 |
Molecular Structure: | |
Formula: | C13H18N2O2 |
Molecular Weight: | 234.298 |
Synonyms: | 5-Amino-1,3-dihydro-2H-isoindole-2-carboxylicacid tert-butyl ester;5-Amino-1,3-dihydroisoindole-2-carboxylic acidtert-butyl ester;5-Amino-2-(tert-butoxycarbonyl)isoindoline; |
Density: | 1.177 g/cm3 |
Boiling Point: | 376.304 °C at 760 mmHg |
Flash Point: | 181.382 °C |
PSA: | 55.56000 |
LogP: | 3.03860 |
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This chemical is called tert-Butyl 5-amino-1,3-dihydro-2H-isoindole-2-carboxylate, and it can also be named as 2H-isoindole-2-carboxylic acid, 5-amino-1,3-dihydro-, 1,1-dimethylethyl ester. With the molecular formula of C13H18N2O2, its molecular weight is 234.29. The CAS registry number of this chemical is 264916-06-5.
Other characteristics of the tert-Butyl 5-amino-1,3-dihydro-2H-isoindole-2-carboxylate can be summarised as followings: (1)ACD/LogP: 1.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 4; (6)ACD/BCF (pH 7.4): 4; (7)ACD/KOC (pH 5.5): 88; (8)ACD/KOC (pH 7.4): 102; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 55.56 Å2; (13)Index of Refraction: 1.582; (14)Molar Refractivity: 66.433 cm3; (15)Molar Volume: 199.048 cm3; (16)Polarizability: 26.336×10-24cm3; (17)Surface Tension: 49.838 dyne/cm; (18)Density: 1.177 g/cm3; (19)Flash Point: 181.382 °C; (20)Enthalpy of Vaporization: 62.393 kJ/mol; (21)Boiling Point: 376.304 °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)N1Cc2ccc(N)cc2C1
2.InChI: InChI=1/C13H18N2O2/c1-13(2,3)17-12(16)15-7-9-4-5-11(14)6-10(9)8-15/h4-6H,7-8,14H2,1-3H3
3.InChIKey: WJFWIRWHYIDBAQ-UHFFFAOYAB