AG00E91W

57113-90-3 | Benzoic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-nitro-methyl ester

AG00E91W

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CAS Number	57113-90-3
Catalog Number	AG00E91W(AGN-PC-0SMZSE)
Chemical Name	Benzoic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-nitro-methyl ester
EC Number	611-470-7
IUPAC Name	methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoate
InChI	InChI=1S/C13H16N2O6/c1-13(2,3)21-12(17)14-10-8(11(16)20-4)6-5-7-9(10)15(18)19/h5-7H,1-4H3,(H,14,17)
InChI Key	VEDIIGMQOAWKGH-UHFFFAOYSA-N
MDL Number	MFCD06797690
Molecular Formula	C13H16N2O6
Molecular Weight	296.2759
SMILES	O=C(OC)C1=CC=CC([N+]([O-])=O)=C1NC(OC(C)(C)C)=O
Synonyms	57113-90-3, Methyl 2-((tert-butoxycarbonyl)amino)-3-nitrobenzoate, Methyl 2-(tert-Butoxycarbonylamino)-3-nitrobenzoate, methyl 2-(N-tert-butoxycarbonylamino)-3-nitrobenzoate, Methyl 2-[(tert-butoxycarbonyl)amino]-3-nitrobenzoate, AK109347, BENZOIC ACID, 2-[[(1,1-DIMETHYLETHOXY)CARBONYL]AMINO]-3-NITRO-METHYL ESTER, 2-(tert-Butoxycarbonylamino)-3-nitrobenzoic acid methyl ester, methyl 2-t-butoxycarbonylamino-3-nitrobenzoate, BEN130, SCHEMBL1421011, CTK8C5014, KS-00000FPL, DTXSID60433451, VEDIIGMQOAWKGH-UHFFFAOYSA-N, BCP12902, ANW-73762, CM0173, MFCD06797690, ZINC21983206, AKOS015960476, Benzoicacid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-nitro-methyl ester, DS-4302, Methyl 2-(Boc-amino)-3-nitrobenzoate, AC-11269, AJ-79167, AX8115793, TC-071173, FT-0672211, M2797, ST24030886, Y6579, 2-(Boc-amino)-3-nitrobenzoic Acid Methyl Ester, Methyl 2-tert-butoxycarbonylamino-3-nitrobenzoate, Methyl 2-((t-butoxycarbonyl)amino)-3-nitrobenzoate, Methyl-2-(tert-butoxy carbonyl amino)-3-nitrobenzoate, Methyl 2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-nitrobenzoate, 2-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-nitrobenzoic Acid Methyl Ester, Benzoic acid,2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-nitro-methyl ester, Benzoic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-3-nitro-, methyl ester, C13H16N2O6, CID9965968, CS-T-35140, Methyl-2-[Tert-butoxycarbonyl amino-3-nitrobenzoate]- (CAN2), Methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitro-benzoate,

Complexity	412
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	296.101g/mol
Formal Charge	0
Heavy Atom Count	21
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	296.279g/mol
Monoisotopic Mass	296.101g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	110A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.7

GHS Hazard and Precautionary Statements

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

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