AG00ECPA

641569-96-2 | Ethyl 3-guanidino-4-methylbenzoate nitrate

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CAS Number	641569-96-2
Catalog Number	AG00ECPA(AGN-PC-0TBMBX)
Chemical Name	Ethyl 3-guanidino-4-methylbenzoate nitrate
IUPAC Name	ethyl 3-(diaminomethylideneamino)-4-methylbenzoate;nitric acid
InChI	InChI=1S/C11H15N3O2.HNO3/c1-3-16-10(15)8-5-4-7(2)9(6-8)14-11(12)13;2-1(3)4/h4-6H,3H2,1-2H3,(H4,12,13,14);(H,2,3,4)
InChI Key	YQMZYKJPGMVZJL-UHFFFAOYSA-N
MDL Number	MFCD11100711
Molecular Formula	C11H16N4O5
Molecular Weight	284.2685
SMILES	O=C(OCC)C1=CC=C(C)C(NC(N)=N)=C1.O[N+]([O-])=O
Synonyms	641569-96-2, Ethyl 3-guanidino-4-methylbenzoate nitrate, 3-[(Aminoiminomethyl)amino]-4-methylbenzoic acid ethyl ester mononitrate, AK102656, 3-[(Aminoiminomethyl)amino]-4-methyl-benzoic acid ethyl ester mononitrate, SCHEMBL1927445, C11H15N3O2.HNO3, DTXSID70657702, YQMZYKJPGMVZJL-UHFFFAOYSA-N, BCP14858, KS-00000Q9R, ANW-65521, MFCD11100711, AKOS015888622, AC-8509, AN-7945, DS-3876, AX8234195, TC-154266, AM20090653, E1079, Ethyl 3-Carbamimidoylamino-p-toluate Nitrate, FT-0657303, ST24046956, ethyl 3-guanidino-4-methyl-benzoate; nitric acid, 3-guanidino-4-methylbenzoic acid ethyl ester nitrate, Ethyl 3-Carbamimidoylamino-4-methylbenzoate Nitrate, I01-1256, 3-Carbamimidoylamino-p-toluic Acid Ethyl Ester Nitrate, 3-Carbamimidoylamino-4-methylbenzoic Acid Ethyl Ester Nitrate, ethyl 3-(diaminomethylideneamino)-4-methylbenzoate;nitric acid, Ethyl 3-[(Diaminomethylidene)amino]-4-methylbenzoate Nitrate, Nitric acid--ethyl 3-[(diaminomethylidene)amino]-4-methylbenzoate (1/1), Benzoic acid, 3-[(aminoiminomethyl)amino]-4-methyl-, ethyl ester, nitrate (1:1), ACN-050711,

Complexity	299
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	284.112g/mol
Formal Charge	0
Heavy Atom Count	20
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	284.272g/mol
Monoisotopic Mass	284.112g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	157A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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