AG001IC2

143767-54-8 | 3-Isoquinolinecarboxylic acid, 2-acetyl-1,2,3,4-tetrahydro-

AG001IC2

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CAS Number	143767-54-8
Catalog Number	AG001IC2(AGN-PC-0PUJIB)
Chemical Name	3-Isoquinolinecarboxylic acid, 2-acetyl-1,2,3,4-tetrahydro-
IUPAC Name	2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
InChI	InChI=1S/C12H13NO3/c1-8(14)13-7-10-5-3-2-4-9(10)6-11(13)12(15)16/h2-5,11H,6-7H2,1H3,(H,15,16)
InChI Key	CNBQGXOEOOVTPA-UHFFFAOYSA-N
MDL Number	MFCD00718847
Molecular Formula	C12H13NO3
Molecular Weight	219.2365
SMILES	O=C(C1N(C(C)=O)CC2=C(C=CC=C2)C1)O
Synonyms	143767-54-8, 2-acetyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid, 2-ACETYL-1,2,3,4-TETRAHYDRO-3-ISOQUINOLINECARBOXYLIC ACID, CNBQGXOEOOVTPA-UHFFFAOYSA-N, 2-Acetyl-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid, 2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid, 3-Isoquinolinecarboxylicacid, 2-acetyl-1,2,3,4-tetrahydro-, (R)-2-Acetyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid, (S)-2-Acetyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid, MLS000570148, AC1MNJZN, Enamine_005586, AC1Q1KBR, ACMC-20dl30, SCHEMBL4113622, CHEMBL1603069, CTK0H0735, TOS-BB-0902, DTXSID00391268, 3-Isoquinolinecarboxylic acid, 2-acetyl-1,2,3,4-tetrahydro-, HMS1409N20, HMS2341I14, KS-00000AI3, 5406AJ, BBL022223, MFCD00718847, STK894923, AKOS001476607, MCULE-2656577984, TRA0065804, AS-31157, SMR000150203, SY014261, AB0052800, DB-042704, RT-018826, 4CH-024999, FT-0643362, ST24039826, EN300-05767, Z-4238, MFCD00718847 (97+%), SR-01000044051, J-507695, SR-01000044051-1, I14-20157, 2-Acetyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylicAcid, 2-acetyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid, AldrichCPR, C12H13NO3, CID3305179, 2-ACETYL-1,2,3,4-TETRAHYDRO-3-ISOQUINOLINECARBOXYLICACID, N/A,

Complexity	303
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	219.09g/mol
Formal Charge	0
Heavy Atom Count	16
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	219.24g/mol
Monoisotopic Mass	219.09g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	57.6A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0
XLogP3	0.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P280-P301+P312-P302+P352-P305+P351+P338
UN Code

Certificate of Analysis

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