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Fluorescein biotin

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Name

Fluorescein biotin

EINECS
CAS No. 134759-22-1 Density 1.43 g/cm3
Solubility Melting Point
Formula C42H50N6O8S2 Boiling Point
Molecular Weight 831.01 Flash Point
Transport Information Appearance Yellow solid
Safety Risk Codes
Molecular Structure Molecular Structure of 134759-22-1 (1H-Thieno[3,4-d]imidazole-4-pentanamide,N-[6-[[5-[[[(3',6'-dihydroxy-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthen]-5-yl)amino]thioxomethyl]amino]pentyl]amino]-6-oxohexyl]hexahydro-2-oxo-,(3aS,4S,6aR)-) Hazard Symbols
Synonyms

1H-Thieno[3,4-d]imidazole-4-pentanamide,N-[6-[[5-[[[(3',6'-dihydroxy-3-oxospiro[isobenzofuran-1(3H),9'-[9H]xanthen]-5-yl)amino]thioxomethyl]amino]pentyl]amino]-6-oxohexyl]hexahydro-2-oxo-,[3aS-(3aa,4b,6aa)]-;Spiro[isobenzofuran-1(3H),9'-[9H]xanthene],1H-thieno[3,4-d]imidazole-4-pentanamide deriv.;Fluorescein Biotin;

 

Fluorescein biotin Specification

The Fluorescein biotin is an organic compound with the formula C42H50N6O8S2. The systematic name of this chemical is N-(5-{[(3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthen]-6-yl)carbamothioyl]amino}pentyl)-6-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexanamide. With the CAS registry number 134759-22-1, it is also named as 5(6)-(Biotinamidohexanoylamido)pentylthioureidylfluorescein.

Physical properties about Fluorescein biotin are: (1)ACD/LogP: 1.63; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 1.63; (4)ACD/LogD (pH 7.4): 1.61; (5)ACD/BCF (pH 5.5): 10.16; (6)ACD/BCF (pH 7.4): 9.72; (7)ACD/KOC (pH 5.5): 182.82; (8)ACD/KOC (pH 7.4): 174.83; (9)#H bond acceptors: 14; (10)#H bond donors: 8; (11)#Freely Rotating Bonds: 20; (12)Polar Surface Area: 182.03 Å2; (13)Index of Refraction: 1.699; (14)Molar Refractivity: 223.11 cm3; (15)Molar Volume: 577.6 cm3; (16)Polarizability: 88.44×10-24cm3; (17)Surface Tension: 82 dyne/cm; (18)Density: 1.43 g/cm3.

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)NCCCCCC(=O)NCCCCCNC(=S)Nc7cc3c(C(=O)OC35c6ccc(O)cc6Oc4cc(O)ccc45)cc7
(2)InChI: InChI=1/C42H50N6O8S2/c49-26-13-16-29-33(22-26)55-34-23-27(50)14-17-30(34)42(29)31-21-25(12-15-28(31)39(53)56-42)46-41(57)45-20-8-2-7-19-44-36(51)10-3-1-6-18-43-37(52)11-5-4-9-35-38-32(24-58-35)47-40(54)48-38/h12-17,21-23,32,35,38,49-50H,1-11,18-20,24H2,(H,43,52)(H,44,51)(H2,45,46,57)(H2,47,48,54)/t32-,35-,38-/m0/s1
(3)InChIKey: YRQXINXZKRVBGQ-INIOENKZBD
(4)Std. InChI: InChI=1S/C42H50N6O8S2/c49-26-13-16-29-33(22-26)55-34-23-27(50)14-17-30(34)42(29)31-21-25(12-15-28(31)39(53)56-42)46-41(57)45-20-8-2-7-19-44-36(51)10-3-1-6-18-43-37(52)11-5-4-9-35-38-32(24-58-35)47-40(54)48-38/h12-17,21-23,32,35,38,49-50H,1-11,18-20,24H2,(H,43,52)(H,44,51)(H2,45,46,57)(H2,47,48,54)/t32-,35-,38-/m0/s1
(5)Std. InChIKey: YRQXINXZKRVBGQ-INIOENKZSA-N

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