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N-Boc-N'-Biotinyl-L-lysine

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Name

N-Boc-N'-Biotinyl-L-lysine

EINECS N/A
CAS No. 62062-43-5 Density 1.202 g/cm3
PSA 171.16000 LogP 3.41600
Solubility N/A Melting Point 132
Formula C21H36N4O6S Boiling Point 799.5 °C at 760 mmHg
Molecular Weight 472.606 Flash Point 437.4 °C
Transport Information N/A Appearance White Solid
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 62062-43-5 (BOC-BIOCYTIN) Hazard Symbols N/A
Synonyms

L-Lysine,N2-[(1,1-dimethylethoxy)carbonyl]-N6-[5-(hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl)-1-oxopentyl]-,[3aS-(3aa,4b,6aa)]-;1H-Thieno[3,4-d]imidazole, L-lysine deriv.;

Article Data 3

N-Boc-N'-Biotinyl-L-lysine Specification

The CAS register number of N-Boc-N'-Biotinyl-L-lysine is 62062-43-5. It also can be called as N-alpha-Boc-biocytin and the systematic name about this chemical is N2-(tert-butoxycarbonyl)-N6-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}-L-lysine. The molecular formula about this chemical is C21H36N4O6S and the molecular weight is 472.60. It belongs to the Biotin Derivatives. This chemical can be used as an intermediate in the synthesis of biocytin-containing peptides.

Physical properties about N-Boc-N'-Biotinyl-L-lysine are: (1)ACD/LogP: 0.76; (2)# of Rule of 5 Violations: 2; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1.84; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 10; (8)#H bond donors: 5; (9)#Freely Rotating Bonds: 14; (10)Polar Surface Area: 125Å2; (11)Index of Refraction: 1.526; (12)Molar Refractivity: 120.76 cm3; (13)Molar Volume: 392.9 cm3; (14)Polarizability: 47.87x10-24cm3; (15)Surface Tension: 46.1 dyne/cm; (16)Enthalpy of Vaporization: 126.37 kJ/mol; (17)Boiling Point: 799.5 °C at 760 mmHg; (18)Vapour Pressure: 4.53E-28 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1N[C@@H]2[C@@H](SC[C@@H]2N1)CCCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
(2)InChI: InChI=1/C21H36N4O6S/c1-21(2,3)31-20(30)24-13(18(27)28)8-6-7-11-22-16(26)10-5-4-9-15-17-14(12-32-15)23-19(29)25-17/h13-15,17H,4-12H2,1-3H3,(H,22,26)(H,24,30)(H,27,28)(H2,23,25,29)/t13-,14-,15-,17-/m0/s1
(3)InChIKey: XTQNFOCBPUXJCS-JKQORVJEBA
(4)Std. InChI: InChI=1S/C21H36N4O6S/c1-21(2,3)31-20(30)24-13(18(27)28)8-6-7-11-22-16(26)10-5-4-9-15-17-14(12-32-15)23-19(29)25-17/h13-15,17H,4-12H2,1-3H3,(H,22,26)(H,24,30)(H,27,28)(H2,23,25,29)/t13-,14-,15-,17-/m0/s1
(5)Std. InChIKey: XTQNFOCBPUXJCS-JKQORVJESA-N

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