CAS No.94102-64-4,Tracheal cytotoxin, bordetella pertussis Suppliers

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Basic Information

Molecular Structure:
CAS No.:	94102-64-4
Name:	Tracheal cytotoxin, bordetella pertussis
Article Data:	2

Formula:	C₃₇H₅₉N₇O₂₀
Molecular Weight:	921.91
Synonyms:	D-Alanine, N-(N-acetyl-4-O-(2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl)-1,6-anhydro-beta-muramoyl)-L-alanyl-D-gamma-glutamyl)-(6R)-6-carboxy-L-lysyl-;
Density:	1.49g/cm³
Boiling Point:	1400.2°Cat760mmHg
Flash Point:	800.6°C
PSA:	419.36000
LogP:	-3.09490

Synthetic route

: C80H93N7O22

: 94102-64-4
GlcNAc-(β1-4)-(anhydro)MurNAc-L-Ala-γ-D-Glu-meso-DAP-D-Ala

Conditions

Conditions	Yield
With hydrogen; palladium(II) hydroxide In tetrahydrofuran under 14711.4 Torr; for 24h;	100%

: C72H85N9O20

: 94102-64-4
GlcNAc-(β1-4)-(anhydro)MurNAc-L-Ala-γ-D-Glu-meso-DAP-D-Ala

Conditions

Conditions	Yield
Stage #1: C72H85N9O20 With acetic acid at 80℃; for 2h; Inert atmosphere; Stage #2: With palladium on activated carbon; hydrogen at 20℃; for 18h; Inert atmosphere;	37 mg

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Specification

Tat-BP, with the CAS NO. 94102-64-4, it has the Systematic Name of D-Alanine, N-(N-acetyl-4-O-(2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl)-1,6-anhydro-beta-muramoyl)-L-alanyl-D-gamma-glutamyl)-(6R)-6-carboxy-L-lysyl- . The name of Substance is Tracheal cytotoxin, bordetella pertussis

Physical properties about Tat-BP are: (1)ACD/LogP: -7.708; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -12.17; (4)ACD/LogD (pH 7.4): -12.21; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 27; (10)#H bond donors: 14; (11)#Freely Rotating Bonds: 28; (12)Index of Refraction: 1.602; (13)Molar Refractivity: 211.393 cm³; (14)Molar Volume: 615.622 cm³; (15)Polarizability: 83.803 10-24cm³; (16)Surface Tension: 79.9690017700195 dyne/cm; (17)Density: 1.498 g/cm³; (18)Flash Point: 800.631 °C; (19)Enthalpy of Vaporization: 239.281 kJ/mol; (20)Boiling Point: 1400.231 °C at 760 mmHg

You can still convert the following datas into molecular structure:
(1)InChI=1S/C37H59N7O20/c1-13(30(51)44-20(35(58)59)9-10-23(48)43-19(8-6-7-18(38)34(56)57)32(53)40-14(2)33(54)55)39-31(52)15(3)61-29-25(42-17(5)47)36-60-12-22(63-36)28(29)64-37-24(41-16(4)46)27(50)26(49)21(11-45)62-37/h13-15,18-22,24-29,36-37,45,49-50H,6-12,38H2,1-5H3,(H,39,52)(H,40,53)(H,41,46)(H,42,47)(H,43,48)(H,44,51)(H,54,55)(H,56,57)(H,58,59)/t13-,14+,15+,18+,19-,20+,21+,22+,24+,25+,26+,27+,28+,29+,36+,37-/m0/s1;
(2)InChIKey=UPFMKPIBAIPLHT-RSJSDIDPSA-N;
(3)SmilesO1[C@@H](O[C@@H]2[C@H]3CO[C@H]([C@@H](NC(C)=O)[C@H]2O[C@H](C)C(N[C@H](C(N[C@H](CCC(N[C@@H](CCC[C@H](C(O)=O)N)C(=O)N[C@@H](C(O)=O)C)=O)C(O)=O)=O)C)=O)O3)[C@H](NC(C)=O)[C@@H](O)[C@@H](O)[C@H]1CO;