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CAS 886230-75-7

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Also known as: 886230-75-7, (e)-6-nitro-3-[2-(pyridin-2-yl)ethenyl]-1-(tetrahydro-2h-pyran-2-yl)-1h-indazole, Axitinib intermediate 2, Schembl4065872, Schembl4065875, Amy7044

Molecular Formula

C₁₉H₁₈N₄O₃

Molecular Weight

350.4 g/mol

InChI Key

BKXMYFOISYYOLE-JXMROGBWSA-N

1 2D Structure

CAS 886230-75-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-nitro-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazole

2.1.2 InChI

InChI=1S/C19H18N4O3/c24-23(25)15-8-9-16-17(10-7-14-5-1-3-11-20-14)21-22(18(16)13-15)19-6-2-4-12-26-19/h1,3,5,7-11,13,19H,2,4,6,12H2/b10-7+

2.1.3 InChI Key

BKXMYFOISYYOLE-JXMROGBWSA-N

2.1.4 Canonical SMILES

C1CCOC(C1)N2C3=C(C=CC(=C3)[N+](=O)[O-])C(=N2)C=CC4=CC=CC=N4

2.1.5 Isomeric SMILES

C1CCOC(C1)N2C3=C(C=CC(=C3)[N+](=O)[O-])C(=N2)/C=C/C4=CC=CC=N4

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 886230-75-7

2. (e)-6-nitro-3-[2-(pyridin-2-yl)ethenyl]-1-(tetrahydro-2h-pyran-2-yl)-1h-indazole

3. Axitinib Intermediate 2

4. Schembl4065872

5. Schembl4065875

6. Amy7044

7. Dtxsid501134013

8. Akos016010719

9. Ac-26790

10. 230n757

11. A854961

12. 6-nitro-1-(oxan-2-yl)-3-[(e)-2-pyridin-2-ylethenyl]indazole

13. 6-nitro-3-[(1e)-2-(2-pyridinyl)ethenyl]-1-(tetrahydro-2h-pyran-2-yl)-1h-indazole

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₁₈N₄O₃
Molecular Weight	350.4 g/mol
XLogP3	3.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	350.13789045 g/mol
Monoisotopic Mass	350.13789045 g/mol
Topological Polar Surface Area	85.8 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	523
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1