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1841079-96-6 | Carbamic acid, N-(3-chloro-6-fluoro-5-isoquinolinyl)-, 1,1-dimethylethyl ester
CAS No: 1841079-96-6 Catalog No: AG003ADC MDL No:
Product Description
Catalog Number:
AG003ADC
Chemical Name:
Carbamic acid, N-(3-chloro-6-fluoro-5-isoquinolinyl)-, 1,1-dimethylethyl ester
CAS Number:
1841079-96-6
Molecular Formula:
C14H14ClFN2O2
Molecular Weight:
296.7246
IUPAC Name:
tert-butyl N-(3-chloro-6-fluoroisoquinolin-5-yl)carbamate
InChI:
InChI=1S/C14H14ClFN2O2/c1-14(2,3)20-13(19)18-12-9-6-11(15)17-7-8(9)4-5-10(12)16/h4-7H,1-3H3,(H,18,19)
InChI Key:
NPAPQIKTDPNOSG-UHFFFAOYSA-N
SMILES:
O=C(OC(C)(C)C)Nc1c(F)ccc2c1cc(Cl)nc2
Properties
Complexity:
362
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
296.073g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
296.726g/mol
Monoisotopic Mass:
296.073g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
51.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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