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| CAS No.: | 89483-07-8 |
|---|---|
| Name: | BOC-L-CYCLOPROPYLALANINE-DCHA |
| Molecular Structure: | |
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| Formula: | C11H19NO4.C12H23N |
| Molecular Weight: | 410.59 |
| Synonyms: | BOC-L-CYCLOPROPYLALANINE-DCHA;Boc-beta-cyclopropyl-L-alanine.DCHA;Boc-L-Cyclopropylalanine;Boc-L-3-(Cyclopropyl)alanine dicyclohexylamine salt;Boc-Ala(cPropyl)-OH?DCHA; |
| Density: | 1.21 |
| Boiling Point: | 563.3 °C at 760 mmHg |
| Flash Point: | 294.5 °C |
| Hazard Symbols: |
 Xn, F
|
| Risk Codes: | R36/37; R20/21/22; R11 |
| PSA: | 87.66000 |
| LogP: | 5.78760 |
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Specification
The Boc-L-Cyclopropylalanine dicyclohexylamine salt, with the CAS registry number 89483-07-8, has the systematic name of N-(tert-butoxycarbonyl)-3-cyclopropyl-L-alanine - N-cyclohexylcyclohexanamine (1:1). It belongs to the following product categories: Amino Acids; Amino Acid Derivatives; a-amino. And the molecular formula of the chemical is C11H19NO4.C12H23N.
The characteristics of Boc-L-Cyclopropylalanine dicyclohexylamine salt are as followings: (1)ACD/LogP: 5.69; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.18; (4)ACD/LogD (pH 7.4): 3.19; (5)ACD/BCF (pH 5.5): 38.82; (6)ACD/BCF (pH 7.4): 39.13; (7)ACD/KOC (pH 5.5): 92.79; (8)ACD/KOC (pH 7.4): 93.53; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 87.66 Å2; (13)Flash Point: 294.5 °C; (14)Enthalpy of Vaporization: 92.55 kJ/mol; (15)Boiling Point: 563.3 °C at 760 mmHg; (16)Vapour Pressure: 3.63E-14 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC1CC1.C1CCCCC1NC2CCCCC2
(2)InChI: InChI=1/C12H23N.C11H19NO4/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-11(2,3)16-10(15)12-8(9(13)14)6-7-4-5-7/h11-13H,1-10H2;7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14)/t;8-/m.0/s1
(3)InChIKey: MQINYDUVLDJIAC-WDBKTSHHBB