6-chloroimidazo[1,2-b]pyrido[3,2-d]pyridazine

Iupac Name：(2S)-2-acetamido-4-methylpentanoic acid;(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

CAS No.：141109-12-8

Molecular Weight：516.635

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1. Names and Identifiers

1.1 Name: 6-chloroimidazo[1,2-b]pyrido[3,2-d]pyridazine
1.2 Synonyms: AC1L862W DTXSID90313939 NSC278879

1.3 CAS No.: 141109-12-8

1.4 CID: 51066603

1.5 Molecular Formula: C₉H₆N₂S₃ (isomer)

1.6 Inchi: InChI=1S/C20H25NO4.C8H15NO3/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16;1-5(2)4-7(8(11)12)9-6(3)10/h5-6,10-12,16,21H,7-9H2,1-4H3;5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t16-;7-/m10/s1

1.7 InChkey: LMGYIXCUQYTPKM-NDOMUHJGSA-N

1.8 Canonical Smiles: CC(C)CC(C(=O)O)NC(=O)C.COC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2)OC)OC)OC

2. 3D Conformer

3. Properties

3.1 Boiling Point: 199.3°C at 760 mmHg

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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5. Computational chemical data

Molecular Weight：516.635g/mol
Molecular Formula：C_₉H_₆N_₂S_₃
Compound Is Canonicalized：True
Exact Mass：516.284
Monoisotopic Mass：516.284
Complexity：584
Rotatable Bond Count：10
Hydrogen Bond Donor Count：3
Hydrogen Bond Acceptor Count：8
Topological Polar Surface Area：115A^2
Heavy Atom Count：37
Defined Atom Stereocenter Count：2
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：2
CACTVS Substructure Key Fingerprint： AAADcfB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHgAQCAAADSzBmAYyDoLABgCI AiHSGACCCAAgIAAIiIGOjIgPJjKEsTuEcCpk1hGaqAe40PMOoAABAAAQQABAAAIAACCAAAAAAAAA AA==

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