Name: Name:3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-1H-pyrazole-4-carboxylic acid
Brand: Angene
SKU: AG00IH8M
Rating: 90 (10 reviews)

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-1H-pyrazole-4-carboxylic acid

CAS No.:

926205-57-4

Catalog Number:

AG00IH8M

Molecular Formula:

C14H14N2O4

Molecular Weight:

274.2720

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Product Description

Catalog Number:

AG00IH8M

Chemical Name:

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-1H-pyrazole-4-carboxylic acid

CAS Number:

926205-57-4

Molecular Formula:

C14H14N2O4

Molecular Weight:

274.2720

MDL Number:

MFCD06660789

IUPAC Name:

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxylic acid

InChI:

InChI=1S/C14H14N2O4/c1-16-8-10(14(17)18)13(15-16)9-3-4-11-12(7-9)20-6-2-5-19-11/h3-4,7-8H,2,5-6H2,1H3,(H,17,18)

InChI Key:

WGYBUURGUCPCNU-UHFFFAOYSA-N

SMILES:

Cn1cc(c(n1)c1ccc2c(c1)OCCCO2)C(=O)O

Properties

Complexity:

365

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

274.095g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

274.276g/mol

Monoisotopic Mass:

274.095g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

73.6A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.5

Literature

Title	Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.	Bioorganic & medicinal chemistry letters 20101101
Microsphere-based protease assays and screening application for lethal factor and factor Xa.	Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501