AG001GUE

1416713-22-8 | 3-Isoquinolinecarboxylic acid, 6-bromo-

AG001GUE

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CAS Number	1416713-22-8
Catalog Number	AG001GUE(AGN-PC-0WAN2Z)
Chemical Name	3-Isoquinolinecarboxylic acid, 6-bromo-
IUPAC Name	6-bromoisoquinoline-3-carboxylic acid
InChI	InChI=1S/C10H6BrNO2/c11-8-2-1-6-5-12-9(10(13)14)4-7(6)3-8/h1-5H,(H,13,14)
InChI Key	WXVPUINLXIXGEP-UHFFFAOYSA-N
MDL Number	MFCD22689652
Molecular Formula	C10H6BrNO2
Molecular Weight	252.0641
SMILES	O=C(C1=CC2=C(C=N1)C=CC(Br)=C2)O
Synonyms	6-Bromoisoquinoline-3-carboxylic acid, 1416713-22-8, AK136133, SCHEMBL14684656, KS-00000RMZ, DTXSID20744257, MFCD22689652, ZINC95496167, AKOS022171762, CS-W006166, DS-5302, FCH2309086, MP-1439, QC-8440, 3-Isoquinolinecarboxylic acid, 6-bromo-, AJ-132711, AX8257598, ST2418903, 4CH-012557, Z4156, C10H6BrNO2,

Complexity	234
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	250.958g/mol
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	252.067g/mol
Monoisotopic Mass	250.958g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	50.2A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H332-H335
Packing Group
Precautionary statements	P261-P280-P305+P351+P338
UN Code

Certificate of Analysis

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