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CAS 906657-86-1

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CHEMISTRY

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Also known as: 906657-86-1, 3-(benzyloxy)-5-bromo-2-methylpyridin-4-ol, 5-bromo-2-methyl-3-phenylmethoxy-1h-pyridin-4-one, Schembl82592, Schembl15324624, Mfcd16140264

Molecular Formula

C₁₃H₁₂BrNO₂

Molecular Weight

294.14 g/mol

InChI Key

RTPDVDCGESIMNA-UHFFFAOYSA-N

CAS 906657-86-1

1 2D Structure

CAS 906657-86-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-bromo-2-methyl-3-phenylmethoxy-1H-pyridin-4-one

2.1.2 InChI

InChI=1S/C13H12BrNO2/c1-9-13(12(16)11(14)7-15-9)17-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,16)

2.1.3 InChI Key

RTPDVDCGESIMNA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C(=O)C(=CN1)Br)OCC2=CC=CC=C2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 906657-86-1

2. 3-(benzyloxy)-5-bromo-2-methylpyridin-4-ol

3. 5-bromo-2-methyl-3-phenylmethoxy-1h-pyridin-4-one

4. Schembl82592

5. Schembl15324624

6. Mfcd16140264

7. Zinc43827643

8. Akos005071903

9. Be-0031

10. 3-benzyloxy-5-bromo-2-methyl-pyridine-4-ol

11. 5-bromo-2-methyl-3-(phenylmethoxy)-4-pyridinol

12. A922427

2.3 Create Date

2011-02-22

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₂BrNO₂
Molecular Weight	294.14 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	293.00514 g/mol
Monoisotopic Mass	293.00514 g/mol
Topological Polar Surface Area	38.3 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	368
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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