AG00239H

182004-65-5 | CARBAMIMIDOTHIOIC ACID, 2-[4-[(4-NITROPHENYL)METHOXY]PHENYL]ETHYL ESTER, METHANESULFONATE (1:1)

AG00239H

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CAS Number	182004-65-5
Catalog Number	AG00239H(AGN-PC-0QC4BM)
Chemical Name	CARBAMIMIDOTHIOIC ACID, 2-[4-[(4-NITROPHENYL)METHOXY]PHENYL]ETHYL ESTER, METHANESULFONATE (1:1)
IUPAC Name	methanesulfonic acid;2-[4-[(4-nitrophenyl)methoxy]phenyl]ethyl carbamimidothioate
InChI	InChI=1S/C16H17N3O3S.CH4O3S/c17-16(18)23-10-9-12-3-7-15(8-4-12)22-11-13-1-5-14(6-2-13)19(20)21;1-5(2,3)4/h1-8H,9-11H2,(H3,17,18);1H3,(H,2,3,4)
InChI Key	WGIKEBHIKKWJLG-UHFFFAOYSA-N
MDL Number	MFCD00952138
Molecular Formula	C17H21N3O6S2
Molecular Weight	427.4951
SMILES	CS(=O)(=O)O.NC(=N)SCCc1ccc(cc1)OCc1ccc(cc1)[N+](=O)[O-]
Synonyms	2-(2-(4-(4-nitrobenzyloxy)phenyl)ethyl)isothiourea methanesulfonate, compound No. 7943, KB R7943, KB-7943, KB-R7943, KBR 7943, KBR-7943, KBR7943, No 7943, 182004-65-5, KB-R7943 mesylate, KB-R7943, 2-[2-[4-(4-NITROBENZYLOXY)PHENYL]ETHYL]ISOTHIOUREA MESYLATE, KB-R7943 (mesylate), 4-((4-Nitrobenzyl)oxy)phenethyl carbamimidothioate methanesulfonate, 4-((4-Nitrobenzyl)oxy)phenethyl carbamimidothioatemethanesulfonate, S-[4-[(4-Nitrobenzyl)oxy]phenethyl]isothiourea Methanesulfonate, 2-(2-(4-(4-Nitrobenzyloxy)phenyl)ethyl)isothiourea, methane sulfonate, 4-[(4-Nitrobenzyl)oxy]phenethyl Carbamimidothioate Methanesulfonate, KB-R7943 mesylate, SCHEMBL742683, GTPL4232, CTK0H1228, DTXSID50431360, C16H17N3O3S.CH4O3S, HMS3267H09, HMS3676A22, BCP02707, ABP000807, ANW-53711, BN0282, IN1281, KB-R 7943, MFCD00952138, AKOS015940233, CCG-222451, CS-0848, VZ23418, 4CA-0691, AC-27751, AK-88524, HY-15415, AB0089379, KB-R7943, >=98% (HPLC), powder, RT-013435, FT-0643751, N0966, Y0457, A11933, S-7716, C-22196, SR-01000597914, J-011650, SR-01000597914-1, 4-(4-nitrobenzyloxy)phenethyl carbamimidothioate methanesulfonate, 2-[4-[(4-nitrophenyl)methoxy]phenyl]ethyl ester, methanesulfonate (1:1), Carbamimidothioic Acid 4-[(4-Nitrobenzyl)oxy]phenethyl Ester Methanesulfonate, methanesulfonic acid; 2-[4-[(4-nitrophenyl)methoxy]phenyl]ethylsulfanylmethanimidamide, Carbamimidothioic acid, 2-[4-[(4-nitrophenyl)methoxy]phenyl]ethyl ester, methanesulfonate (1:1), Carbamimidothioic acid, compound No. 7943, D0F4FK, KBR7943, WGIKEBHIKKWJLG-UHFFFAOYSA-N, No 7943, KB R7943, KBR 7943, KBR-7943, CID9823846, KB-7943, A3525, C101670, 2-(2-(4-(4-nitrobenzyloxy)phenyl)ethyl)isothiourea methanesulfonate,

Complexity	479
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	427.087g/mol
Formal Charge	0
Heavy Atom Count	28
Hydrogen Bond Acceptor Count	8
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	427.49g/mol
Monoisotopic Mass	427.087g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	193A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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