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MOLPORT-009-765-973 structure

MOLPORT-009-765-973 structure

MOLPORT-009-765-973

Iupac Name：2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol

CAS No.：6681-15-8

Molecular Weight：374.842

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1. Names and Identifiers

1.1 Name: MOLPORT-009-765-973
1.2 Synonyms: 1-(5,5-diphenylpent-4-en-2-yn-1-yl)pyrrolidine hydrochloride 1-(5,5-diphenylpent-4-en-2-ynyl)pyrrolidine AKOS030506228 c21h22cln

1.3 CAS No.: 6681-15-8

1.4 CID: 371256

1.5 Molecular Formula: C₇H₄ClFN₂ (isomer)

1.6 Inchi: InChI=1S/C20H19NO4.ClH/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3;/h4-5,8-11H,6-7H2,1-3H3;1H

1.7 InChkey: JKMUUZMCSNHBAX-UHFFFAOYSA-N

1.8 Canonical Smiles: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)OC)OC.[Cl-]

1.9 Isomers Smiles: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)O)OC)OC.[Cl-]

2. Properties

3.1 Melting point: 208-210 °C @ Solvent: Methanol

3.1 Precise Quality: 338.13900

3.1 PSA: 51.80000

3.1 logP: 3.08180

3. 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

4. Computational chemical data

Molecular Weight：374.842g/mol
Molecular Formula：C_₇H_₄ClFN_₂
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：373.1080858
Monoisotopic Mass：373.1080858
Complexity：461
Rotatable Bond Count：3
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：5
Topological Polar Surface Area：51.8
Heavy Atom Count：26
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：2

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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

2. Properties

3.1 Melting point

3.1 Precise Quality

4.Computational chemical data

5.Recommended Suppliers