AG00D7Y9

55749-30-9 | 2-(CARBOXYMETHYLTHIO)-4,6-DIMETHYLPYRIMIDINE MONOHYDRATE

AG00D7Y9

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CAS Number	55749-30-9
Catalog Number	AG00D7Y9(AGN-PC-0JKS5P)
Chemical Name	2-(CARBOXYMETHYLTHIO)-4,6-DIMETHYLPYRIMIDINE MONOHYDRATE
EC Number	259-790-2
IUPAC Name	2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetic acid
InChI	InChI=1S/C8H10N2O2S/c1-5-3-6(2)10-8(9-5)13-4-7(11)12/h3H,4H2,1-2H3,(H,11,12)
InChI Key	ZISGTWODACVVLQ-UHFFFAOYSA-N
MDL Number	MFCD00039707
Molecular Formula	C8H10N2O2S
Molecular Weight	198.2422
NSC Number	100732
SMILES	O=C(O)CSC1=NC(C)=CC(C)=N1
UNII	E7SVT590VA
Synonyms	55749-30-9, (4,6-Dimethyl-pyrimidin-2-ylsulfanyl)-acetic acid, (4,6-Dimethylpyrimidin-2-ylsulfanyl)acetic acid, 2-((4,6-Dimethylpyrimidin-2-yl)thio)acetic acid, EINECS 259-790-2, UNII-E7SVT590VA, NSC 100732, [(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetic acid, Acetic acid, (4,6-(dimethylpyrimidin-2-yl)thio)-, BRN 0161800, E7SVT590VA, ACETIC ACID, (4,6-DIMETHYLPYRIMIDIN-2-YLTHIO)-, 2-Pyrimidinethioacetic acid, 4,6-dimethyl-, 4,6-Dimethylpyrimidin-2-ylmercaptoacetic acid, 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetic acid, 2-(Carboxymethylthio)-4,6-dimethylpyrimidine monohydrate, 2-(4,6-dimethylpyrimidin-2-ylthio)acetic acid, ((4,6-Dimethylpyrimidin-2-yl)thio)acetic acid, [(4,6-Dimethylpyrimidin-2-yl)thio]acetic acid, [(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]acetic acid, (4,6-Dimethyl-Pyrimidin-2-Yl-Sulfanyl)-Acetic Acid, 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetic acid, 4,6-((Dimethylpyrimidin-2-yl)mercapto)acetic acid, 4,6-[(Dimethylpyrimidin-2-yl)mercapto]acetic acid, NSC100732, AC1Q2IEJ, AC1Q2IEK, 4-23-00-02482 (Beilstein Handbook Reference), MLS000097685, Acetic acid, [(4,6-dimethyl-2-pyrimidinyl)thio]-, SCHEMBL5717697, CHEMBL1423150, DTXSID80204307, ZISGTWODACVVLQ-UHFFFAOYSA-N, HMS2161I21, HMS3315N18, ZINC155563, AC1L2614, BBL008436, MFCD00039707, SBB014035, STK395029, AKOS000266769, MCULE-2792597514, NSC-100732, VZ20106, AJ-13589, AN-40289, BAS 01313781, HC210200, LS-11844, SMR000061714, 2-Carboxymethylthio-4,6-dimethylpyrimidine, DB-017986, ST4140389, TR-019656, Acetic acid,6-dimethyl-2-pyrimidinyl)thio]-, BB 0219028, CS-0078666, FT-0608748, T7984, [4,6-Dimethyl-2-pyrimidinyl)thio]acetic acid, Acetic acid,6-(dimethylpyrimidin-2-yl)thio]-, 2-((4,6-Dimethyl-2-pyrimidinyl)thio)acetic acid, 749D309, I03-1050, [(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]acetic acid #, 2-[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]acetic acid, Z55903462, C8H10N2O2S, CID41567, C8-H10-N2-O2-S, Acetic acid, ((4,6-dimethyl-2-pyrimidinyl)thio)-,

Complexity	179
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	198.046g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	198.24g/mol
Monoisotopic Mass	198.046g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	88.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.5

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
UN Code

Certificate of Analysis

Lot Number