AG00BBSU

216959-91-0 | 4-(Pyrimidin-5-yl)benzoic acid

AG00BBSU

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CAS Number	216959-91-0
Catalog Number	AG00BBSU(AGN-PC-0L6V69)
Chemical Name	4-(Pyrimidin-5-yl)benzoic acid
IUPAC Name	4-pyrimidin-5-ylbenzoic acid
InChI	InChI=1S/C11H8N2O2/c14-11(15)9-3-1-8(2-4-9)10-5-12-7-13-6-10/h1-7H,(H,14,15)
InChI Key	CCBKADQVSXLSDN-UHFFFAOYSA-N
MDL Number	MFCD05864811
Molecular Formula	C11H8N2O2
Molecular Weight	200.1934
SMILES	O=C(O)C1=CC=C(C2=CN=CN=C2)C=C1
Synonyms	4-(pyrimidin-5-yl)benzoic acid, 216959-91-0, 4-Pyrimidin-5-yl-benzoic acid, 4-pyrimidin-5-ylbenzoic Acid, 4-(5-Pyrimidinyl)benzoic acid, AC1N4ZY3, SCHEMBL1222296, CTK1A5055, KS-00000EXZ, DTXSID80400504, CCBKADQVSXLSDN-UHFFFAOYSA-N, 4-(pyrimidin-5-yl) benzoic acid, ZINC2563825, Benzoic acid, 4-(5-pyrimidinyl)-, ANW-51035, CP-908, FC0965, MFCD05864811, SBB052794, AKOS004117304, MCULE-3535607745, RP04237, AJ-40920, AK-17709, AN-29678, BR-17709, TS-02826, AB0023442, DB-001519, TR-010193, 4CH-006463, AM20050580, BB 0222963, FT-0694741, ST24032708, ST50949585, W4498, P80009, S-3052, 959P910, I14-9314, W-206670, 4- BENZOICACID, C11H8N2O2, CID4187247,

Complexity	219
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	200.059g/mol
Formal Charge	0
Heavy Atom Count	15
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	200.197g/mol
Monoisotopic Mass	200.059g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	63.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.4

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