AG0023IB

1822454-85-2 | 1-Isoquinolinecarboxylic acid, 6-fluoro-1,2,3,4-tetrahydro-, ethyl ester, hydrochloride (1:1)

AG0023IB

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CAS Number	1822454-85-2
Catalog Number	AG0023IB(AGN-PC-0WAMCV)
Chemical Name	1-Isoquinolinecarboxylic acid, 6-fluoro-1,2,3,4-tetrahydro-, ethyl ester, hydrochloride (1:1)
IUPAC Name	ethyl 6-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate;hydrochloride
InChI	InChI=1S/C12H14FNO2.ClH/c1-2-16-12(15)11-10-4-3-9(13)7-8(10)5-6-14-11;/h3-4,7,11,14H,2,5-6H2,1H3;1H
InChI Key	AOYJLIMBQWIAAP-UHFFFAOYSA-N
MDL Number	MFCD28155351
Molecular Formula	C12H15ClFNO2
Molecular Weight	259.7044
SMILES	O=C(C1NCCC2=C1C=CC(F)=C2)OCC.[H]Cl
Synonyms	1822454-85-2, Ethyl 6-fluoro-1,2,3,4-tetrahydroisoquinoline-1-carboxylate hydrochloride, Ethyl 6-fluoro-1,2,3,4-tetrahydro-isoquinoline-1-carboxylate hydrochloride, AK174394, SCHEMBL19953589, KS-00000BXF, MFCD28155351, AKOS025404714, DS-8718, NE64093, SY039143, MFCD28155351 (95%), Ethyl 6-Fluoro-1,2,3,4-tetrahydro-isoquinoline-1-carboxylate HCl, Ethyl6-Fluoro-1,2,3,4-tetrahydro-isoquinoline-1-carboxylateHydrochloride, 1-Isoquinolinecarboxylic acid, 6-fluoro-1,2,3,4-tetrahydro-, ethyl ester, hydrochloride (1:1),

Complexity	259
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	259.078g/mol
Formal Charge	0
Heavy Atom Count	17
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	259.705g/mol
Monoisotopic Mass	259.078g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	38.3A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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