AG002JSA

208589-95-1 | Isoquinoline, 1,2,3,4-tetrahydro-6-nitro-2-(phenylmethyl)-

AG002JSA

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CAS Number	208589-95-1
Catalog Number	AG002JSA(AGN-PC-03N4F1)
Chemical Name	Isoquinoline, 1,2,3,4-tetrahydro-6-nitro-2-(phenylmethyl)-
IUPAC Name	2-benzyl-6-nitro-3,4-dihydro-1H-isoquinoline
InChI	InChI=1S/C16H16N2O2/c19-18(20)16-7-6-15-12-17(9-8-14(15)10-16)11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2
InChI Key	ZKVVNEZVGMWFCN-UHFFFAOYSA-N
MDL Number	MFCD10696109
Molecular Formula	C16H16N2O2
Molecular Weight	268.3104
SMILES	[O-][N+](=O)C1=CC=C2CN(CC3=CC=CC=C3)CCC2=C1
Synonyms	2-benzyl-6-nitro-1,2,3,4-tetrahydroisoquinoline, 208589-95-1, 2-Benzyl-6-nitro-1,2,3,4-tetrahydro-isoquinoline, Isoquinoline, 1,2,3,4-tetrahydro-6-nitro-2-(phenylmethyl)-, SCHEMBL6296037, DTXSID60624105, ZKVVNEZVGMWFCN-UHFFFAOYSA-N, ACT09223, CS-M0239, KS-00001E2C, 3160AH, MFCD10696109, ZINC72265959, AKOS022188957, AB56511, FCH3751951, AC-30526, CJ-21686, CS-14224, AJ-120860, AX8286487, C16H16N2O2,

Complexity	336
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	268.121g/mol
Formal Charge	0
Heavy Atom Count	20
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	268.316g/mol
Monoisotopic Mass	268.121g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	49.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.1

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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