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1375064-52-0 | 3-Isoxazolecarboxylic acid, 5-(4-carboxyphenyl)-, 3-methyl ester
CAS No: 1375064-52-0 Catalog No: AG0013F6 MDL No:MFCD22192331
Product Description
Catalog Number:
AG0013F6
Chemical Name:
3-Isoxazolecarboxylic acid, 5-(4-carboxyphenyl)-, 3-methyl ester
CAS Number:
1375064-52-0
Molecular Formula:
C12H9NO5
Molecular Weight:
247.2036
MDL Number:
MFCD22192331
IUPAC Name:
4-(3-methoxycarbonyl-1,2-oxazol-5-yl)benzoic acid
InChI:
InChI=1S/C12H9NO5/c1-17-12(16)9-6-10(18-13-9)7-2-4-8(5-3-7)11(14)15/h2-6H,1H3,(H,14,15)
InChI Key:
YGJBDODYBMPATP-UHFFFAOYSA-N
SMILES:
COC(=O)c1noc(c1)c1ccc(cc1)C(=O)O
Properties
Complexity:
324
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.048g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
247.206g/mol
Monoisotopic Mass:
247.048g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
89.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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