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76752-01-7 | 3(2H)-Benzoxazolepropanoicacid, 6-benzoyl-2-oxo-
CAS No: 76752-01-7 Catalog No: AG005II2 MDL No:
Product Description
Catalog Number:
AG005II2
Chemical Name:
3(2H)-Benzoxazolepropanoicacid, 6-benzoyl-2-oxo-
CAS Number:
76752-01-7
Molecular Formula:
C17H13NO5
Molecular Weight:
311.2888
IUPAC Name:
3-(6-benzoyl-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
InChI:
InChI=1S/C17H13NO5/c19-15(20)8-9-18-13-7-6-12(10-14(13)23-17(18)22)16(21)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,19,20)
InChI Key:
HHGQHMARMJYJMK-UHFFFAOYSA-N
SMILES:
OC(=O)CCn1c(=O)oc2c1ccc(c2)C(=O)c1ccccc1
Properties
Complexity:
485
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
311.079g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
311.293g/mol
Monoisotopic Mass:
311.079g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
83.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
Literature
| Title | Journal |
|---|---|
| Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 3-(6-benzoyl-2-oxobenzo[d]oxazol-3(2H)-yl)propanoic acid. | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20080801 |
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