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CAS No.: | 130309-46-5 |
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Name: | 4-(BOC-AMINO)CYCLOHEXANECARBOXYLIC ACID |
Article Data: | 26 |
Molecular Structure: | |
Formula: | C12H21NO4 |
Molecular Weight: | 243.303 |
Synonyms: | 1-(t-Butyloxycarbonylamino)cyclohexyl-4-carboxylic acid; |
Density: | 1.12 g/cm3 |
Boiling Point: | 396.7 °C at 760 mmHg |
Flash Point: | 193.7 °C |
PSA: | 75.63000 |
LogP: | 2.54540 |
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The Cyclohexanecarboxylicacid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-, with the CAS registry number of 130309-46-5, is also known as 1-(t-Butyloxycarbonylamino)cyclohexyl-4-carboxylic acid. Its molecular formula is C12H21NO4 and molecular weight is 243.3. What's more, its systematic name is 4-[(tert-Butoxycarbonyl)amino]cyclohexanecarboxylic acid.
Physical properties about the Cyclohexanecarboxylicacid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]- are: (1)ACD/LogP: 1.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.19; (4)ACD/LogD (pH 7.4): -0.59; (5)ACD/BCF (pH 5.5): 3.22; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 50.58; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.493; (14)Molar Refractivity: 62.68 cm3; (15)Molar Volume: 215.3 cm3; (16)Surface Tension: 42.3 dyne/cm; (17)Density: 1.12 g/cm3; (18)Flash Point: 193.7 °C; (19)Enthalpy of Vaporization: 71.01 kJ/mol; (20)Boiling Point: 396.7 °C at 760 mmHg; (21)Vapour Pressure: 2.12E-07 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)(C)C)NC1CCC(C(=O)O)CC1
(2) InChI: InChI=1/C12H21NO4/c1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)
(3) InChIKey: KXMRDHPZQHAXML-UHFFFAOYAS