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Home> Encyclopedia > Hot Product Listed 6   > 6,7-Isoquinolinediol,1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydro-, hydrobromide (1:1)
123040-16-4 structure

6,7-Isoquinolinediol,1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydro-, hydrobromide (1:1)

Iupac Name:N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-4-methyl-3-oxo-1,4-benzoxazine-8-carboxamide;hydrochloride
CAS No.:123040-16-4
Molecular Weight:386.273
Molecular Formula:C24H19CLN6O2S (isomer)
Names and Identifiers
Synonyms

(?à)-Tetrahydropapaveroline hydrobromide (+-)-Tetrahydropapaveroline hydrobromide,98% (+/-)-tetrahydropapaveroline hydrobromide 1-(3,4-dihydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol hydrobromide 1,3,4-tetrahydropapaveroline hbr 1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol hydrobromide 1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol, bromi de 6,7-Isoquinolinediol, 1-[(3,4-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydro-,hydrobromide (9CI) 6,7-Isoquinolinediol,1-(3,4-dihydroxybenzyl)-1,2,3,4-tetrahydro-, hydrobromide (8CI) 7-isoquinolinediol,1-((3,4-dihydroxyphenyl)methyl)-1,2,3,4-tetrahydro-hb 7-isoquinolinediol,1,2,3,4-tetrahydro-1-(3,4-dihydroxybenzyl)-hydrobromide AC1Q23O3 AK-60287 AKOS022181284 bromhydratedetetrahydropapaveroline c-49625 EN300-27660 MCULE-6758480652 NORLAUDANOSOLINE HYDROBROMIDE NSC 118071 nsc118071 nsc-118071 papaveroline,2,3,4-tetrahydro-, hydrobromide SCHEMBL3276906 ST056944 Tetrahydropapaveroline hydrobromide TETRAHYDROPAPAVEROLINE HYDROBROMIDE 98% TETRAHYDROPAPAVEROLINE HYDROBROMIDE 98% Tetrahydropapaverolinebromide

Inchi
InChI=1S/C17H20ClN3O3.ClH/c1-20-14-7-11(18)6-12(16(14)24-9-15(20)22)17(23)19-13-8-21-4-2-10(13)3-5-21;/h6-7,10,13H,2-5,8-9H2,1H3,(H,19,23);1H
InChkey
DBMKBKPJYAHLQP-UHFFFAOYSA-N
Canonical Smiles
CN1C(=O)COC2=C1C=C(C=C2C(=O)NC3CN4CCC3CC4)Cl.Cl
Properties
Density
1.469
Melting Point
281° (dec); mp 305° (dec) (Kawakita)
Vapour
1.75E-12mmHg at 25°C
Refractive Index
1.653
Flash Point
192.1°C
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:386.273g/mol
  • Molecular Formula:C24H19CLN6O2S
  • Compound Is Canonicalized:True
  • Exact Mass:385.096
  • Monoisotopic Mass:385.096
  • Complexity:523
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:61.9A^2
  • Heavy Atom Count:25
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADceB7MAAGAAAAAAAAAAAAAAAAAAAAAAA8WLFiAAAAAACxAAAAHgIQAAAADS7hmCYyxoPABACI AiVSUAKCCAAlJwAAiIFNbsgOZjbFt5+XOWjm9hHY6YecyCCOACAAYAIIEAAAQADABBAgAAAAAAAA AA==
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