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773129-55-8 | 2-Propenoicacid,3-(3,5-dimethyl-4-isoxazolyl)-(9CI)
CAS No: 773129-55-8 Catalog No: AG00GI8E MDL No:MFCD06205352
Product Description
Catalog Number:
AG00GI8E
Chemical Name:
2-Propenoicacid,3-(3,5-dimethyl-4-isoxazolyl)-(9CI)
CAS Number:
773129-55-8
Molecular Formula:
C8H9NO3
Molecular Weight:
167.1620
MDL Number:
MFCD06205352
IUPAC Name:
(E)-3-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-enoic acid
InChI:
InChI=1S/C8H9NO3/c1-5-7(3-4-8(10)11)6(2)12-9-5/h3-4H,1-2H3,(H,10,11)/b4-3+
InChI Key:
BDTVMGBOXLTXBK-ONEGZZNKSA-N
SMILES:
OC(=O)/C=C/c1c(C)noc1C
Properties
Complexity:
203
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
167.058g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
167.164g/mol
Monoisotopic Mass:
167.058g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
63.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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