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CAS No.: | 478832-21-2 |
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Name: | 4-HYDROXYAZEPANE-1-CARBOXYLIC ACID TERT-BUTYL ESTER |
Article Data: | 14 |
Molecular Structure: | |
Formula: | C11H21NO3 |
Molecular Weight: | 215.293 |
Synonyms: | 1-(tert-Butoxycarbonyl)-4-hydroxyazepan;1-(tert-Butoxycarbonyl)azepan-4-ol;tert-Butyl 4-hydroxyazepan-1-carboxylate;tert-Butyl4-hydroxyazepane-1-carboxylate;tert-Butyl4-hydroxyhexahydro-1H-azepine-1-carboxylate; |
Density: | 1.079 g/cm3 |
Boiling Point: | 310.6 °C at 760 mmHg |
Flash Point: | 141.7 °C |
Hazard Symbols: | T |
Risk Codes: | 25 |
Safety: | 45 |
PSA: | 25.78000 |
LogP: | 2.90610 |
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The 4-Hydroxyazepane-1-carboxylic acid tert-butyl ester with cas registry number of 478832-21-2, its systematic name is tert-butyl 4-hydroxyazepane-1-carboxylate. And it is also named 1H-Azepine-1-carboxylic acid, hexahydro-4-hydroxy-, 1,1-dimethylethyl ester.
Physical properties of 4-Hydroxyazepane-1-carboxylic acid tert-butyl ester: (1)ACD/LogP: 0.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.88; (4)ACD/LogD (pH 7.4): 0.88; (5)ACD/BCF (pH 5.5): 2.73; (6)ACD/BCF (pH 7.4): 2.73; (7)ACD/KOC (pH 5.5): 71.39; (8)ACD/KOC (pH 7.4): 71.39; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 49.77 Å2; (13)Index of Refraction: 1.489; (14)Molar Refractivity: 57.64 cm3; (15)Molar Volume: 199.4 cm3; (16)Polarizability: 22.85×10-24cm3; (17)Surface Tension: 40.8 dyne/cm; (18)Enthalpy of Vaporization: 63.95 kJ/mol; (19)Vapour Pressure: 5.3E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES:CC(C)(C)OC(=O)N1CCCC(O)CC1;
(2)InChI:InChI=1/C11H21NO3/c1-11(2,3)15-10(14)12-7-4-5-9(13)6-8-12/h9,13H,4-8H2,1-3H3;
(3)InChIKey:CRFSWDBNKHNGGA-UHFFFAOYAW;
(4)Std. InChI:InChI=1S/C11H21NO3/c1-11(2,3)15-10(14)12-7-4-5-9(13)6-8-12/h9,13H,4-8H2,1-3H3;
(5)Std. InChIKey:CRFSWDBNKHNGGA-UHFFFAOYSA-N.