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122-67-8 | 2-Propenoic acid, 3-phenyl-, 2-methylpropyl ester
CAS No: 122-67-8 Catalog No: AG0016IY MDL No:MFCD00038289
Product Description
Catalog Number:
AG0016IY
Chemical Name:
2-Propenoic acid, 3-phenyl-, 2-methylpropyl ester
CAS Number:
122-67-8
Molecular Formula:
C13H16O2
Molecular Weight:
204.2649
MDL Number:
MFCD00038289
IUPAC Name:
2-methylpropyl (E)-3-phenylprop-2-enoate
InChI:
InChI=1S/C13H16O2/c1-11(2)10-15-13(14)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3/b9-8+
InChI Key:
IQZUZPKOFSOVET-CMDGGOBGSA-N
SMILES:
CC(COC(=O)C=Cc1ccccc1)C
EC Number:
204-564-0
UNII:
4NCI0MR7KP
NSC Number:
404181
FEMA Number:
2193
Properties
Complexity:
213
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
204.115g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
204.269g/mol
Monoisotopic Mass:
204.115g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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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