CAS No.439081-18-2,Afatinib (BIBW 2992) Suppliers

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Basic Information

Molecular Structure:
CAS No.:	439081-18-2
Name:	Afatinib (BIBW 2992)
Article Data:	40
Cas Database

Formula:	C₂₄H₂₅ClFN₅O₃
Molecular Weight:	485.946
Synonyms:	Tovok;BIBW 2992;
EINECS:	1308068-626-2
Density:	1.380 g/cm³
Melting Point:	100 - 102 °C
Boiling Point:	676.917 °C at 760 mmHg
Flash Point:	363.186 °C
Appearance:	Off-White Solid
PSA:	88.61000
LogP:	4.53590

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Specification

The IUPAC name of this chemical is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide. With the CAS registry number 439081-18-2, it is also named as BIBW 2992. The other registry number is 915958-11-1. And it is soluble in DMSO. Additionally, this chemical should be stored in the cool and dry place and protected from light.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 1; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 3; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 48; (8)#H bond acceptors: 8; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 7; (11)Index of Refraction: 1.668; (12)Molar Refractivity: 131.219 cm³; (13)Molar Volume: 351.988 cm³; (14)Polarizability: 52.019×10^-24 cm³; (15)Surface Tension: 60.13 dyne/cm; (16)Enthalpy of Vaporization: 99.376 kJ/mol; (17)Vapour Pressure: 0 mmHg at 25°C; (18)Rotatable Bond Count: 8; (19)Tautomer Count: 6; (20)Exact Mass: 485.162996; (21)MonoIsotopic Mass: 485.162996; (22)Topological Polar Surface Area: 88.6; (23)Heavy Atom Count: 34; (24)Complexity: 702.

Uses of BIBW 2992: It is a candidate drug against non-small cell lung carcinoma, developed by Boehringer Ingelheim. Like lapatinib and neratinib, it is a next generation tyrosine kinase inhibitor (TKI) that irreversibly inhibits human epidermal growth factor receptor 2 (Her2) and epidermal growth factor receptor (EGFR) kinases.

People can use the following data to convert to the molecule structure.
(1)SMILES: CN(C)C/C=C/C(=O)Nc1cc2c(cc1OC3CCOC3)ncnc2Nc4ccc(c(c4)Cl)F
(2)InChI: InChI=1/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+
(3)InChIKey: ULXXDDBFHOBEHA-ONEGZZNKBC