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877399-52-5

Basic Information
CAS No.: 877399-52-5
Name: Crizotinib
Article Data: 30
Cas Database
Molecular Structure:
Molecular Structure of 877399-52-5 (Crizotinib)
Formula: C21H22Cl2FN5O
Molecular Weight: 450.343
Synonyms: PF-02341066;[3-[[(R)-1-(2,6-Dichloro-3-fluorophenyl)ethyl]oxy]-5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-yl]amine;3-[(1R)-1-(2,6-Dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine;2-Pyridinamine,3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-piperidinyl)-1H-pyrazol-4-yl]-;
EINECS: 638-814-9
Density: 1.475 g/cm3
Melting Point: 192 °C
Boiling Point: 599.177 °C at 760 mmHg
Flash Point: 316.171 °C
Solubility: N/A
Appearance: N/A
Hazard Symbols: N/A
Risk Codes: N/A
Safety: 24/25
Transport Information: N/A
PSA: 77.99000
LogP: 5.94770
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Specification

The Crizotinib, with the CAS registry number 877399-52-5, is also known as 2-Pyridinamine,3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(4-piperidinyl)-1H-pyrazol-4-yl]-. It belongs to the product categories of Aromatic; Chiral Reagents; Heterocycles; Inhibitors; Intermediates & Fine Chemicals; Pfizer Compounds; Pharmaceuticals. This chemical's molecular formula is C21H22Cl2FN5O and molecular weight is 450.34. What's more, its systematic name is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine. Its classification code is Antineoplastic Agents. It is used as a potent and selective dual inhibitor of mesenchymal-epithelial transition factor (c-MET) kinase and anaplastic lymphoma kinase. It is also used as a potential antitumor agent. Moreover, it is currently thought to exert its effects through modulation of the growth, migration, and invasion of malignant cells.

Physical properties of Crizotinib are: (1)ACD/LogP: 3.55; (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): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 7; (8)#H bond acceptors: 6; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 77.99 Å2; (12)Index of Refraction: 1.673; (13)Molar Refractivity: 114.441 cm3; (14)Molar Volume: 305.217 cm3; (15)Polarizability: 45.368×10-24cm3; (16)Surface Tension: 51.108 dyne/cm; (17)Density: 1.475 g/cm3; (18)Flash Point: 316.171 °C; (19)Enthalpy of Vaporization: 89.211 kJ/mol; (20)Boiling Point: 599.177 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: C[C@H](c1c(ccc(c1Cl)F)Cl)Oc2cc(cnc2N)c3cnn(c3)C4CCNCC4
(2)Std. InChI: InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1
(3)Std. InChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-N