AG00BHR2

253801-24-0 | 2(1H)-Isoquinolinecarboxylic acid, 7-formyl-3,4-dihydro-, 1,1-dimethylethyl ester

AG00BHR2

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CAS Number	253801-24-0
Catalog Number	AG00BHR2(AGN-PC-0393JP)
Chemical Name	2(1H)-Isoquinolinecarboxylic acid, 7-formyl-3,4-dihydro-, 1,1-dimethylethyl ester
IUPAC Name	tert-butyl 7-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
InChI	InChI=1S/C15H19NO3/c1-15(2,3)19-14(18)16-7-6-12-5-4-11(10-17)8-13(12)9-16/h4-5,8,10H,6-7,9H2,1-3H3
InChI Key	RGDRYXCSOMYMKK-UHFFFAOYSA-N
MDL Number	MFCD10700127
Molecular Formula	C15H19NO3
Molecular Weight	261.3163
SMILES	C(=O)(OC(C)(C)C)N1Cc2c(CC1)ccc(c2)C=O
Synonyms	253801-24-0, tert-Butyl 7-formyl-3,4-dihydroisoquinoline-2(1H)-carboxylate, 7-Formyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid tert-butyl ester, SCHEMBL14101204, 4636AJ, MFCD10700127, ZINC96304604, AS-48673, AJ-138357, FT-0761846, Z-6139, t-Butyl 7-formyl-3,4-dihydroisoquinoline-2(1H)-carboxylate, tert-butyl 7-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate, tert-butyl 7-formyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate, C15H19NO3,

Complexity	348
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	261.136g/mol
Formal Charge	0
Heavy Atom Count	19
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	261.321g/mol
Monoisotopic Mass	261.136g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	46.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.1

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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