CAS 28547-07-1 | Benzoic acid, 4-[(2-methyl-1-oxopropyl)amino]- | CAS Number 28547-07-1

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28547-07-1 | Benzoic acid, 4-[(2-methyl-1-oxopropyl)amino]-

CAS No: 28547-07-1 Catalog No: AG002VO6 MDL No:MFCD00448087

Product Description

Catalog Number:

AG002VO6

Chemical Name:

Benzoic acid, 4-[(2-methyl-1-oxopropyl)amino]-

CAS Number:

28547-07-1

Molecular Formula:

C11H13NO3

Molecular Weight:

207.2258

MDL Number:

MFCD00448087

IUPAC Name:

4-(2-methylpropanoylamino)benzoic acid

InChI:

InChI=1S/C11H13NO3/c1-7(2)10(13)12-9-5-3-8(4-6-9)11(14)15/h3-7H,1-2H3,(H,12,13)(H,14,15)

InChI Key:

OMWFUEUNNVEJQA-UHFFFAOYSA-N

SMILES:

CC(C(=O)Nc1ccc(cc1)C(=O)O)C

Properties

Complexity:

242

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

207.09g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

207.229g/mol

Monoisotopic Mass:

207.09g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

66.4A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.4

Literature

Title	Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.	Bioorganic & medicinal chemistry letters 20101101
Design and synthesis of benzoic acid derivatives as influenza neuraminidase inhibitors using structure-based drug design.	Journal of medicinal chemistry 19971205