AG00FASO

6624-49-3 | 3-Isoquinolinecarboxylic acid

AG00FASO

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CAS Number	6624-49-3
Catalog Number	AG00FASO(AGN-PC-0JLOXF)
Chemical Name	3-Isoquinolinecarboxylic acid
IUPAC Name	isoquinoline-3-carboxylic acid
InChI	InChI=1S/C10H7NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-6H,(H,12,13)
InChI Key	KVMMIDQDXZOPAB-UHFFFAOYSA-N
MDL Number	MFCD00167216
Molecular Formula	C10H7NO2
Molecular Weight	173.1681
NSC Number	53385
SMILES	C1=C2C(=CN=C1C(O)=O)C=CC=C2
UNII	NG3LB0ST2P
Synonyms	isoquinoline-3-carboxylic acid, Isoquinoline-3-carboxylic Acid, 6624-49-3, 3-Isoquinolinecarboxylic acid, 3-Carboxyisoquinoline, 3-Isoquinoline carboxylic acid, 3-Isoquinaldic acid, UNII-NG3LB0ST2P, NG3LB0ST2P, MLS002667594, NSC-53385, Isoquinoline-3-carboxylic acid, 97%, PubChem16889, AC1L3YTS, Maybridge1_002411, AC1Q5UW4, ACMC-1B7V6, Oprea1_710329, isoquinoline-3-caboxylic acid, KSC217C5F, DivK1c_001163, SCHEMBL155043, isoquinoline 3-carboxylic acid, AC1Q743W, AC1Q743X, isoquinoline -3-carboxylic acid, CHEMBL1728638, KVMMIDQDXZOPAB-UHFFFAOYSA-, KVMMIDQDXZOPAB-UHFFFAOYSA-N, BDBM105186, HMS3079A10, ZINC158608, CS-D0699, NSC53385, ANW-51406, CI-115, MFCD00075137, SBB066321, AKOS004118055, AB02856, AC-7698, AN-8706, FS-2577, LS20126, QC-3098, RP02800, RTC-020337, SDCCGMLS-0065934.P001, CDS1_000123, KS-000004R7, 3-Isoquinolinecarboxylic acid, AldrichCPR, AJ-15249, AK-26235, BC225251, BR-26235, SC-20930, SC-28351, SMR001557357, isoquinoline-3-carboxylic acid (MB61-3), AB0010115, DB-007590, TC-020337, 4CH-007216, AM20070121, C2855, FT-0600501, I0509, ST24030808, C-1111, 624I493, S14-1989, W-203453, I14-13950, F0001-1765, InChI=1/C10H7NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-6H,(H,12,13), 3-Acetylisoquinoline, 1-isoquinolin-3-yl-ethanone, 1-(isoquinolin-3-yl)ethanone, C10H7NO2, Isoquinoline-3-carboxylic Acid Hydrate, Ethanone, 1-(3-isoquinolinyl)-, AR-1F3875, CID124656, ACN-038851, 203626-75-9, Isoquinoline-3-carboxylic acid monohydrate, A10893, 91544-03-5, 1316755-16-4, 207399-25-5, 4K8, 68053-32-7,

Complexity	205
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	173.048g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	173.171g/mol
Monoisotopic Mass	173.048g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	50.2A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2

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

Lot Number