AG00D80T

5470-80-4 | 3-isoquinolinecarboxaldehyde

AG00D80T

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CAS Number	5470-80-4
Catalog Number	AG00D80T(AGN-PC-0JO9IZ)
Chemical Name	3-isoquinolinecarboxaldehyde
IUPAC Name	isoquinoline-3-carbaldehyde
InChI	InChI=1S/C10H7NO/c12-7-10-5-8-3-1-2-4-9(8)6-11-10/h1-7H
InChI Key	XOYMAJLARWXZBA-UHFFFAOYSA-N
MDL Number	MFCD06227437
Molecular Formula	C10H7NO
Molecular Weight	157.1687
NSC Number	27987
SMILES	C1=NC(=CC2=C1C=CC=C2)C=O
Synonyms	isoquinoline-3-carbaldehyde, 5470-80-4, 3-Isoquinolinecarboxaldehyde, Isoquinoline-3-carboxaldehyde, 3-Formylisoquinoline, 3-isoquinolinecarbaldehyde, AK-24631, MFCD06227437, NSC27987, isoquinoline-3-aldehyde, AC1L5LYE, ACMC-209lj5, AC1Q6QF6, 3-iso-quinolinecarboxaldehyde, SCHEMBL1202061, SCHEMBL14361838, CTK1G9538, DTXSID80282786, XOYMAJLARWXZBA-UHFFFAOYSA-N, BCP21741, KS-00000HD4, ZINC1646212, ZX-AT003979, ANW-32175, CI-293, NSC-27987, AKOS006281153, AB23480, FCH2134615, OR40275, PS-5018, QC-1970, RP01950, isoquinoline-3-carbaldehyde, AldrichCPR, AJ-28678, BR-24631, CJ-05902, SC-34075, AB0025429, AX8158006, DB-080665, ST2413173, TC-069053, 4CH-007886, AM20061846, CS-0006090, FT-0649740, W6893, S-6241, 470I804, I08-0280, J-521584, C10H7NO, AR-1J2828, CID231555, RW1675, 6330-26-3,

Complexity	169
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	157.053g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	157.172g/mol
Monoisotopic Mass	157.053g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	30A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H332-H335
Packing Group
Precautionary statements	P261-P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number