CAS 446299-81-6

1 2D Structure

CAS 446299-81-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[6-[benzoyl(methyl)amino]-5-methylpyridin-3-yl]boronic acid

2.1.2 InChI

InChI=1S/C14H15BN2O3/c1-10-8-12(15(19)20)9-16-13(10)17(2)14(18)11-6-4-3-5-7-11/h3-9,19-20H,1-2H3

2.1.3 InChI Key

GQPKXFCXPPHXQJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

B(C1=CC(=C(N=C1)N(C)C(=O)C2=CC=CC=C2)C)(O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. [6-[benzoyl(methyl)amino]-5-methyl-3-pyridyl]boronic Acid

2. [6-[benzoyl(methyl)amino]-5-methyl-3-pyridyl]boronicacid

3. Amy4301

4. Dtxsid701184664

5. Cs-0203502

6. Boronic Acid, [6-(benzoylmethylamino)-5-methyl-3-pyridinyl]-

2.3 Create Date

2018-10-15

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₅BN₂O₃
Molecular Weight	270.09 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	73.7
Heavy Atom Count	20
Formal Charge	0
Complexity	334
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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