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| CAS No.: | 35264-07-4 |
|---|---|
| Name: | BOC-ALLO-ILE-OH |
| Molecular Structure: | |
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| Formula: | C11H21NO4 |
| Molecular Weight: | 231.292 |
| Synonyms: | (2S,3R)-2-(tert-Butoxycarbonylamino)-3-methylpentanoicacid;N-tert-Butoxycarbonyl-L-alloisoleucine; |
| Density: | 1.061 g/cm3 |
| Melting Point: | 60-64 °C |
| Boiling Point: | 356 °C at 760 mmHg |
| Flash Point: | 169.1 °C |
| Safety: | 22-24/25 |
| PSA: | 75.63000 |
| LogP: | 2.40130 |
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Specification
The L-Alloisoleucine,N-[(1,1-dimethylethoxy)carbonyl]-, with the CAS registry number 35264-07-4, is also known as Boc-L-alloisoleucine. This chemical's molecular formula is C11H21NO4 and molecular weight is 231.29. What's more, its systematic name is called N-(tert-butoxycarbonyl)-L-alloisoleucine. It should be kept in a cool and dry place.
Physical properties about L-Alloisoleucine,N-[(1,1-dimethylethoxy)carbonyl]- are: (1)ACD/LogP: 2.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.62; (4)ACD/LogD (pH 7.4): -0.96; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.08; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.461; (14) Molar Refractivity: 59.82 cm3; (15)Molar Volume: 217.8 cm3; (16)Surface Tension: 36.1 dyne/cm; (17)Density: 1.061 g/cm3; (18)Flash Point: 169.1 °C; (19) Enthalpy of Vaporization: 66.05 kJ/mol; (20)Boiling Point: 356 °C at 760 mmHg; (21)Vapour Pressure: 4.98E-06 mmHg at 25°C; (22)Melting Point: 60-64 °C.
When you are dealing with this chemical, you should be very careful. The gas of this chemical can not be breathed. In addition, you should avoid contacting with skin and eyes.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)[C@H](C)CC
(2) InChI: InChI=1/C11H21NO4/c1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t7-,8+/m1/s1
(3) InChIKey: QJCNLJWUIOIMMF-SFYZADRCBV