AG00BCLD

207399-25-5 | 3-Isoquinolinecarboxylic acid hydrate

AG00BCLD

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CAS Number	207399-25-5
Catalog Number	AG00BCLD(AGN-PC-0WA8RW)
Chemical Name	3-Isoquinolinecarboxylic acid hydrate
IUPAC Name	isoquinoline-3-carboxylic acid;hydrate
InChI	InChI=1S/C10H7NO2.H2O/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;/h1-6H,(H,12,13);1H2
InChI Key	IXFLTVWYYQIVRB-UHFFFAOYSA-N
MDL Number	MFCD00167216
Molecular Formula	C10H9NO3
Molecular Weight	191.1834
SMILES	O=C(C1=CC2=C(C=N1)C=CC=C2)O.[H]O[H]
Synonyms	Isoquinoline-3-carboxylic Acid Hydrate, 203626-75-9, 207399-25-5, 3-Isoquinolinecarboxylic acid hydrate, Isoquinoline-3-carboxylic acid monohydrate, Isoquinoline-3-carboxylic acid hydrate(1:x), MFCD00167216, 3-Isoquinolinecarboxylic acid, hydrate, AK-29928, 3-Isoquinolinecarboxylic acid hydrate (1:1), J-650284, W-206552, PubChem10167, ACMC-1CLHB, AC1MC66E, AKOS BB-8838, SCHEMBL1201320, Jsp004163, CTK1A1614, HMS548F13, DTXSID60371541, IXFLTVWYYQIVRB-UHFFFAOYSA-N, 3-Isoquinolinecarboxylicacid hydrate, BCP05776, KS-00000G3D, ZX-AT003862, ANW-24048, OR0571, RW2949, SBB003636, AKOS015901772, isoquinoline 3-carboxylic acid hydrate, isoquinoline-3-carboxylic acid,hydrate, isoquinoline-3-carboxylic acid;hydrate, DS-0936, MP-0416, RP03772, isoquinoline-3-carboxylic acid, hydrate, ACM207399255, AK201470, AM807345, AN-12912, BC677958, CC-29708, SY014652, SY048006, isoquinoline-3-carboxylic acid, oxamethane, 3-Isoquinolinecarboxylic acid hydrate, 99%, AB0040571, AX8012629, RT-008774, ST2413174, 4CH-007219, FT-0627510, FT-0627511, ST50407084, Y8198, 3-Isoquinolinecarboxylic acid, hydrate (1:1), MFCD00167216 (97%), MFCD00167216 (97+%), A814490, C-08243, I14-13951, F2191-0015, 3-Isoquinolinecarboxylic acid, Isoquinoline-3-carboxylic Acid, C10H9NO3, ACN-036046, CID2736704, Isoquinoline-3-carboxylic acid hydrate, 99% - 1G 1g,

Complexity	205
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	191.058g/mol
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	191.186g/mol
Monoisotopic Mass	191.058g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	51.2A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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