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52784-32-4 | Methyl 2-oxo-cycloheptanecarboxylate
CAS No: 52784-32-4 Catalog No: AG003ROZ MDL No:MFCD00010809
Product Description
Catalog Number:
AG003ROZ
Chemical Name:
Methyl 2-oxo-cycloheptanecarboxylate
CAS Number:
52784-32-4
Molecular Formula:
C9H14O3
Molecular Weight:
170.2057
MDL Number:
MFCD00010809
IUPAC Name:
methyl 2-oxocycloheptane-1-carboxylate
InChI:
InChI=1S/C9H14O3/c1-12-9(11)7-5-3-2-4-6-8(7)10/h7H,2-6H2,1H3
InChI Key:
BLNHITXSJKCQGZ-UHFFFAOYSA-N
SMILES:
COC(=O)C1CCCCCC1=O
NSC Number:
148967
Properties
Complexity:
186
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
170.094g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
170.208g/mol
Monoisotopic Mass:
170.094g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
Literature
| Title | Journal |
|---|---|
| Structure-activity relationship for the first-in-class clinical steroid sulfatase inhibitor Irosustat (STX64, BN83495). | ChemMedChem 20111104 |
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