CAS 3405-77-4 | 5-Methylisoxazole-3-carboxylic acid | CAS Number 3405-77-4

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3405-77-4 | 5-Methylisoxazole-3-carboxylic acid

CAS No: 3405-77-4 Catalog No: AG003MWA MDL No:MFCD01318162

Product Description

Catalog Number:

AG003MWA

Chemical Name:

5-Methylisoxazole-3-carboxylic acid

CAS Number:

3405-77-4

Molecular Formula:

C5H5NO3

Molecular Weight:

127.0981

MDL Number:

MFCD01318162

IUPAC Name:

5-methyl-1,2-oxazole-3-carboxylic acid

InChI:

InChI=1S/C5H5NO3/c1-3-2-4(5(7)8)6-9-3/h2H,1H3,(H,7,8)

InChI Key:

BNMPIJWVMVNSRD-UHFFFAOYSA-N

SMILES:

Cc1cc(no1)C(=O)O

EC Number:

222-289-4

Properties

Complexity:

125

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

127.027g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

127.099g/mol

Monoisotopic Mass:

127.027g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

63.3A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

0.7

Literature

Title	Journal
Metabolism studies of a small-molecule tumor necrosis factor-alpha (TNF-α) inhibitor, UTL-5b (GBL-5b).	European journal of drug metabolism and pharmacokinetics 20120601
Diaqua-bis-(5-methyl-1,2-oxazole-3-car-box-yl-ato-κN,O)cobalt(II) dihydrate.	Acta crystallographica. Section E, Structure reports online 20120101
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.	Bioorganic & medicinal chemistry letters 20101101