Name: Name:2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carboxylic acid
Brand: Angene
SKU: AG00IEC8
Rating: 90 (10 reviews)

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carboxylic acid

CAS No.:

870693-02-0

Catalog Number:

AG00IEC8

Molecular Formula:

C14H11NO4S

Molecular Weight:

289.3064

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Product Description

Catalog Number:

AG00IEC8

Chemical Name:

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carboxylic acid

CAS Number:

870693-02-0

Molecular Formula:

C14H11NO4S

Molecular Weight:

289.3064

MDL Number:

MFCD07346336

IUPAC Name:

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carboxylic acid

InChI:

InChI=1S/C14H11NO4S/c16-14(17)10-2-1-5-15-13(10)20-9-3-4-11-12(8-9)19-7-6-18-11/h1-5,8H,6-7H2,(H,16,17)

InChI Key:

APMUPXDFIZEBRT-UHFFFAOYSA-N

SMILES:

OC(=O)c1cccnc1Sc1ccc2c(c1)OCCO2

Properties

Complexity:

354

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

289.041g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

289.305g/mol

Monoisotopic Mass:

289.041g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

94A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.5

Literature

Title	Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.	Bioorganic & medicinal chemistry letters 20101101