R-tetrahydropapaverine HCl

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

Molecular Weight：379.87800

Modify Date.: 2022-11-25 07:49

Introduction:

(R)-tetrahydropapaverine is a benzylisoquinoline alkaloid that is (R)-norlaudanosoline in which the four phenolic hydrogens have been replaced by methyl groups. It is an aromatic ether, a benzylisoquinoline alkaloid, a benzyltetrahydroisoquinoline, a polyether and a secondary amino compound. It derives from a (R)-norlaudanosoline. It is a conjugate base of a (R)-tetrahydropapaverine(1+).

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1. Names and Identifiers

1.1 Name: R-tetrahydropapaverine HCl
1.2 Synonyms: (R)-(-)-Norlaudanosine Hydrochloride (R)-1-((3,4-dimethoxyphenyyl)methyl)-1,2,3,4-tetrahydro-6,7-dimethoxyisoquinoline hydrochloride (R)-1-(3,4-DIMETHOXY-BENZYL)-6,7-DIMETHOXY-1,2,3,4-TETRAHYDRO-ISOQUINOLINE HCL (R)-1-(3,4-DIMETHOXY-BENZYL)-6,7-DIMETHOXY-1,2,3,4-TETRAHYDRO-ISOQUINOLINE HYDROCHLORID (R)-1-(3,4-DIMETHOXY-BENZYL)-6,7-DIMETHOXY-1,2,3,4-TETRAHYDRO-ISOQUINOLINE HYDROCHLORIDE (r)-1,2,3,4-tetrahydro-6,7-dimethoxy-1-veratrylisoquinoline (R)-1,2,3,4-tetrahydro-6,7-dimethoxy-1-veratrylisoquinoline hydrochloride (R)-1,2,3,4-tetrahydropapaverine hydrochloride (R)-Tetrahydropapaverinehydrochloride (R)-tetrahydropaverine hydrochloride 1-(3,4-Dimethoxybenzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride (1:1) D-(-)-Norlaudanosine hydrochloride EINECS 415-110-8 Isoquinoline, 1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-, hydrochloride (1:1) MFCD03788189 R-(-)-norlaudanosine*HCl R-(+)-Tetrahydropapaverin R-(+)-TETRAHYDROPAPAVERIN HYDROCHLORIDE R-BINAP R-Tetrahydropapaverine

1.3 CAS No.: 54417-53-7

1.4 CID: 44891027

1.5 EINECS(EC#): 415-110-8

1.6 Molecular Formula: C20H26ClNO4 (isomer)

1.7 Inchi: InChI=1S/C20H25NO4.ClH/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;/h5-6,10-12,16,21H,7-9H2,1-4H3;1H/t16-;/m1./s1

1.8 InChkey: VMPLLPIDRGXFTQ-PKLMIRHRSA-N

1.9 Canonical Smiles: COC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2)OC)OC)OC.Cl

1.10 Isomers Smiles: COC1=C(C=C(C=C1)C[C@@H]2C3=CC(=C(C=C3CCN2)OC)OC)OC.Cl

2. Properties

2.1 Density: 1.12 g/cm3

2.1 Boiling point: 475.8ºC at 760 mmHg

2.1 Refractive index: 1.549

2.1 Flash Point: 202.7ºC

2.1 Precise Quality: 379.15500

2.1 PSA: 48.95000

2.1 logP: 4.28130

2.1 Color/Form: White to Yellow Solid

2.2 StorageTemp: Inert atmosphere,2-8°C

3. Safety and Handling

3.1 Hazard Codes: Xn

3.1 Risk Statements: R22; R52/53

3.1 Safety Statements: S22-S61

3.1 Safety: Safety Information of R-Tetrahydropapaverine (CAS NO.54417-53-7):
Hazard Codes: Xn
Risk Statements: R22;R52/53
R22:Harmful if swallowed.
R52/53:Harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
Safety Statements: S22;S61
S22:Do not breathe dust.
S61:Avoid release to the environment. Refer to special instructions / safety data sheets.

3.2 Specification: R-Tetrahydropapaverine , its CAS NO. is 54417-53-7, the synonyms are (1R)-1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline ; R-Tetrahydropapaverine-N-acetyl-L-leucinate .

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H412 Harmful to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P273 Avoid release to the environment.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. Synthesis Route

54417-53-7Total: 2 Synthesis Route

6957-27-3 33 Suppliers

54417-52-6 2 Suppliers

54417-53-7 106 Suppliers

Literatures:
Tetrahedron Letters, , vol. 22, # 39 p. 3869 - 3872
Yield: null

50896-90-7 11 Suppliers

54417-53-7 106 Suppliers

Literatures:
WO2009/106547 A1, ; Page/Page column 9-10 ;
Yield: null

6. Precursor and Product

precursor:

6957-27-3

50896-90-7

7. Other Information

7.0 Application: R-tetrahydropapaverine HCl is a useful research chemical.

8. Computational chemical data

Molecular Weight: 379.87800g/mol
Molecular Formula: C₂₀H₂₆ClNO₄
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 379.1550360
Monoisotopic Mass: 379.1550360
Complexity: 407
Rotatable Bond Count: 6
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 5
Topological Polar Surface Area: 49
Heavy Atom Count: 26
Defined Atom Stereocenter Count: 1
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: AAADceB6OAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHgAQAAAADCzBmAYyBoLABACAAiBCAACCCAAgIAAIiIAOjIgNJiKEsRuEMCpk0BGKqAew0PMOoAABAAAQQABAAAIAACCAAAAAAAAAAA==

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10. Realated Product Infomation

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