CAS No.162652-95-1,Vinflunine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	162652-95-1
Name:	Vinflunine
Article Data:	1

Formula:	C₄₅H₅₄F₂N₄O₈
Molecular Weight:	816.943
Synonyms:	4'-Deoxy-20',20'-difluoro-C'-norvincaleukoblastine;
EINECS:	1806241-263-5
Density:	1.39 g/cm³
PSA:	133.87000
LogP:	5.01950

Synthetic route

: 71486-22-1
vinorelbine

: 162652-95-1
vinflunine

Conditions

Conditions	Yield
With tetrachloromethane; hydrogen fluoride; antimony pentafluoride at -40℃;	35%

: 162652-95-1
vinflunine

: 1007315-28-7
C45H53F2IN4O8

Conditions

Conditions	Yield
With N-iodo-succinimide; trifluoroacetic acid In dichloromethane at -15℃; for 1h;	94%

: 104-15-4
toluene-4-sulfonic acid

: 162652-95-1
vinflunine

: vinflunine para-toluene sulfonate

Conditions

Conditions	Yield
In ethyl acetate; acetone

: 65-85-0
benzoic acid

: 162652-95-1
vinflunine

: vinflunine benzoate

Conditions

Conditions	Yield
In ethyl acetate

: 110-17-8
(2E)-but-2-enedioic acid

: 162652-95-1
vinflunine

: 1046795-80-5
vinflunine fumarate

Conditions

Conditions	Yield
In methanol; acetone

: 611-71-2
(R)-Mandelic Acid

: 162652-95-1
vinflunine

: 1046795-83-8
vinflunine mandelate

Conditions

Conditions	Yield
In acetone

: 79-33-4
L-Lactic acid

: 162652-95-1
vinflunine

: vinflunine lactate

Conditions

Conditions	Yield
In acetone

: 162652-95-1
vinflunine

: 99-96-7
4-hydroxy-benzoic acid

: 1046795-84-9
vinflunine para-hydroxy-benzoate

Conditions

Conditions	Yield
In acetone

: 162652-95-1
vinflunine

: vinflunine hydrobromide

Conditions

Conditions	Yield
With hydrogen bromide In water; acetone

: 162652-95-1
vinflunine

: 162809-05-4
vinflunine sulfate

Conditions

Conditions	Yield
With sulfuric acid In ethanol; water; acetone

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Specification

The IUPAC name of Vinflunine is methyl (2beta,3beta,4beta,5alpha,12beta,19alpha)-4-(acetyloxy)-15-[(4R,6R,8S)-4-(1,1-difluoroethyl)-8-(methoxycarbonyl)-1,3,4,5,6,7,8,9-octahydro-2,6-methanoazecino[4,3-b]indol-8-yl]-3-hydroxy-16-meth oxy-1-methyl-6,7-didehydroaspidospermidine-3-carboxylate. With the CAS registry number 162652-95-1, it is also named as 4'-Deoxy-20',20'-difluoro-8'-norvincaleukoblastine. The product's category is Miscellaneous Natural Products. It is a novel fluorinated Vinca alkaloid undergoing research for the treatment of bladder cancer. In addition, its molecular formula is C₄₅H₅₄F₂N₄O₈ and molecular weight is 816.93.

The other characteristics of Vinflunine can be summarized as: (1)ACD/LogP: 4.12; (2)# of Rule of 5 Violations: 2; (3)#H bond acceptors: 12; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 11; (6)XLogP3: 4.4; (7)Rotatable Bond Count: 10; (8)Exact Mass: 816.390971; (9)MonoIsotopic Mass: 816.390971; (10)Topological Polar Surface Area: 134; (11)Heavy Atom Count: 59; (12)Complexity: 1720; (13)Polar Surface Area: 112.01 Å²; (14)Index of Refraction: 1.652; (15)Molar Refractivity: 214.79 cm³; (16)Molar Volume: 587 cm³; (17)Polarizability: 85.14×10^-24cm³; (18)Surface Tension: 65.7 dyne/cm; (19)Density: 1.39 g/cm³.

People can use the following data to convert to the molecule structure.
(1)SMILES: FC(F)(C)[C@@H]9C[C@H]8CN(Cc2c1ccccc1nc2[C@@](C(=O)OC)(c3c(OC)cc4c(c3)[C@@]67[C@@H](N4C)[C@@](O)(C(=O)OC)[C@H](OC(=O)C)[C@@]5(/C=C\CN([C@@H]56)CC7)CC)C8)C9
(2)InChI: InChI=1/C45H54F2N4O8/c1-8-42-14-11-16-51-17-15-43(36(42)51)30-19-31(34(56-5)20-33(30)49(4)37(43)45(55,40(54)58-7)38(42)59-25(2)52)44(39(53)57-6)21-26-18-27(41(3,46)47)23-50(22-26)24-29-28-12-9-10-13-32(28)48-35(29)44/h9-14,19-20,26-27,36-38,48,55H,8,15-18,21-24H2,1-7H3/t26-,27-,36+,37-,38-,42-,43-,44+,45+/m1/s1
(3)InChIKey: NMDYYWFGPIMTKO-HBVLKOHWBK