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780-11-0 | Phenol,3-(1,1-dimethylethyl)-, 1-(N-methylcarbamate)
CAS No: 780-11-0 Catalog No: AG005DPG MDL No:
Product Description
Catalog Number:
AG005DPG
Chemical Name:
Phenol,3-(1,1-dimethylethyl)-, 1-(N-methylcarbamate)
CAS Number:
780-11-0
Molecular Formula:
C12H17NO2
Molecular Weight:
207.2689
IUPAC Name:
(3-tert-butylphenyl) N-methylcarbamate
InChI:
InChI=1S/C12H17NO2/c1-12(2,3)9-6-5-7-10(8-9)15-11(14)13-4/h5-8H,1-4H3,(H,13,14)
InChI Key:
FSJYRLHKLVGCNH-UHFFFAOYSA-N
SMILES:
CNC(=O)Oc1cccc(c1)C(C)(C)C
EC Number:
212-303-7
Properties
Complexity:
220
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
207.126g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
207.273g/mol
Monoisotopic Mass:
207.126g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
38.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
Literature
| Title | Journal |
|---|---|
| Re-engineering aryl methylcarbamates to confer high selectivity for inhibition of Anopheles gambiae versus human acetylcholinesterase. | Bioorganic & medicinal chemistry letters 20120715 |
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