AG001WOO

166398-33-0 | 2(1H)-Isoquinolinecarboxylic acid, 6-cyano-3,4-dihydro-, 1,1-dimethylethyl ester

AG001WOO

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CAS Number	166398-33-0
Catalog Number	AG001WOO(AGN-PC-0N3TW2)
Chemical Name	2(1H)-Isoquinolinecarboxylic acid, 6-cyano-3,4-dihydro-, 1,1-dimethylethyl ester
IUPAC Name	tert-butyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
InChI	InChI=1S/C15H18N2O2/c1-15(2,3)19-14(18)17-7-6-12-8-11(9-16)4-5-13(12)10-17/h4-5,8H,6-7,10H2,1-3H3
InChI Key	AEGRRYPLKCPBBE-UHFFFAOYSA-N
MDL Number	MFCD11043755
Molecular Formula	C15H18N2O2
Molecular Weight	258.3156
SMILES	C(#N)C=1C=C2CCN(CC2=CC1)C(=O)OC(C)(C)C
Synonyms	166398-33-0, tert-butyl 6-cyano-3,4-dihydroisoquinoline-2(1H)-carboxylate, Tert-butyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate, 2-BOC-6-CYANO-3,4-DIHYDROISOQUINOLINE, tert-butyl 6-cyano-1,2,3,4-tetrahydroisoquinoline-2-carboxylate, tert-butyl6-cyano-3,4-dihydroisoquinoline-2(1H)-carboxylate, AEGRRYPLKCPBBE-UHFFFAOYSA-N, SCHEMBL451998, CTK4D2329, DTXSID90439325, CS-M1351, 8463AA, ANW-55542, MFCD11043755, ZINC38777776, AKOS005765992, AN-3460, FCH1627846, FE-0775, MCULE-2365964256, RP14641, AJ-96868, BC682210, AB0075779, AX8152971, DB-015040, TC-010525, FT-0682013, tertbutylcyanotetrahydroisoquinolinecarboxylate, X-1978, A810729, J-524757, I14-16047, 1,1-dimethylethyl 6-cyano-3,4-dihydro-2(1H)-isoquinolinecarboxylate, 1,2,3,4-Tetrahydro-6-cyanoisoquinoline-2-carboxylic acid tert-butyl ester, 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester, 2(1H)-Isoquinolinecarboxylic acid, 6-cyano-3,4-dihydro-, 1,1-dimethylethyl ester, 2(1H)-Isoquinolinecarboxylicacid, 6-cyano-3,4-dihydro-, 1,1-dimethylethyl ester, 2(1H)-Isoquinolinecarboxylicacid,6-cyano-3,4-dihydro-,1,1-dimethylethyl ester, C15H18N2O2, CID10400292,

Complexity	391
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	258.137g/mol
Formal Charge	0
Heavy Atom Count	19
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	258.321g/mol
Monoisotopic Mass	258.137g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	53.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.4

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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