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40204-26-0 | mono-Benzyl malonate
CAS No: 40204-26-0 Catalog No: AG00359S MDL No:MFCD00138132
Product Description
Catalog Number:
AG00359S
Chemical Name:
mono-Benzyl malonate
CAS Number:
40204-26-0
Molecular Formula:
C10H10O4
Molecular Weight:
194.1840
MDL Number:
MFCD00138132
IUPAC Name:
3-oxo-3-phenylmethoxypropanoic acid
InChI:
InChI=1S/C10H10O4/c11-9(12)6-10(13)14-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)
InChI Key:
CFLAHQSWDKNWPW-UHFFFAOYSA-N
SMILES:
O=C(CC(=O)O)OCc1ccccc1
Properties
Complexity:
206
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
194.058g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
194.186g/mol
Monoisotopic Mass:
194.058g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
Literature
| Title | Journal |
|---|---|
| Inhibition of Escherichia coli glycosyltransferase MurG and Mycobacterium tuberculosis Gal transferase by uridine-linked transition state mimics. | Bioorganic & medicinal chemistry 20100401 |
| Cytenamide-butyric acid (1/1). | Acta crystallographica. Section E, Structure reports online 20080701 |
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