3D Mol Similar

Demethyl-Coclaurine

: Iupac Name：1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol; CAS No.: 5843-65-2; Molecular Weight：271.316; Modify Date.: 2022-10-26 11:50; Introduction: Demethyl-Coclaurine acts through inhibition of middle cerebral artery occlusion (MCAO)-mediated HMGB1 release in vivo. Useful towards ischemic injuries. Demethyl-CoclaurineSupplier View more+

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1. Names and Identifiers

: 1.1 Name; Demethyl-Coclaurine; 1.2 Synonyms; (±)-HIGENAMINE (+-)-Demethylcoclaurine (+-)-O-Demethylcoclaurine (±)-Demethylcoclaurine (±)-Norcoclaurine (±)-O-Demethylcoclaurine (R,S)-norcoclaurine (RS)-Norcoclaurine 1-(4-Hydroxybenzyl) 1-(4-Hydroxybenzyl)-1,2,3,4-tetrahydro-6,7-isoquinolinediol 1-(4-Hydroxybenzyl)-1,2,3,4-tetrahydroisochinolin-6,7-diol 1-(4-hydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol 1-(p-hydroxybenzyl)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline 1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6,7-isoquinolinediol 1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol 6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-((4-hydroxyphenyl)methyl)-, (±)- 6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]- 6,7-Isoquinolinediol, 1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-, (±)- 6,7-Isoquinolinediol,1,2,3,4-tetrahydro-1-((4-hydroxyphenyl)methyl)-,(+-) Coclaurine, O-demethyl-, (±)- Coclaurine,O-demethyl-,(+-) Demethyl-Coclaurine DL-Demethylcoclaurine Higenamine Higenamine - natural Isoquinolin-6,7-diol, 1,2,3,4-tetrahydro-1-[4-hydroxybenzyl]- Norcoclaurine rac-norcoclaurine UNII:TBV5O16GAP; View all

1.3 CAS No.: 5843-65-2

1.4 CID: 114840

1.5 Molecular Formula: C16H17NO3 (isomer)

1.6 Inchi: InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2

1.7 InChIkey: WZRCQWQRFZITDX-UHFFFAOYSA-N

1.8 Canonical Smiles: C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O

1.9 Isomers Smiles: C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O

2. Properties

2.1 Density: 1.317

2.1 Melting point: 208-210 °C

2.1 Boiling point: 522.4°Cat760mmHg

2.1 Refractive index: 1.666

2.1 Flash Point: 209.6°C

2.1 Precise Quality: 271.12100

2.1 PSA: 72.72000

2.1 logP: 2.56170

2.1 Color/Form: Powder

2.2 Physical: Solid

2.3 pKa: 9.72±0.40(Predicted)

3. Use and Manufacturing

3.1 Usage: Demethyl-Coclaurine acts through inhibition of middle cerebral artery occlusion (MCAO)-mediated HMGB1 release in vivo. Useful towards ischemic injuries. Demethyl-CoclaurineSupplier

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

View all

5. Synthesis Route

5843-65-2Total: 6 Synthesis Route

93-40-3 194 Suppliers

106032-53-5

5843-65-2 31 Suppliers

Literatures:
Advanced Synthesis and Catalysis, , vol. 354, # 16 p. 2997 - 3008
Yield: null

114105-51-0

106032-53-5

5843-65-2 31 Suppliers

Literatures:
Advanced Synthesis and Catalysis, , vol. 354, # 16 p. 2997 - 3008
Yield: null

114105-64-5

106032-53-5

5843-65-2 31 Suppliers

Literatures:
Advanced Synthesis and Catalysis, , vol. 354, # 16 p. 2997 - 3008
Yield: null

View all

6. Precursor and Product

precursor:

7339-87-9

114105-64-5

1421820-27-0

114105-51-0

1421820-28-1

93-40-3

51-61-6

7. Computational chemical data

Molecular Weight: 271.316g/mol
Molecular Formula: C₁₆H₁₇NO₃
Compound Is Canonicalized: True
XLogP3-AA: 2.2
Exact Mass: 271.12084340
Monoisotopic Mass: 271.12084340
Complexity: 317
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 4
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 72.7
Heavy Atom Count: 20
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: 1
CACTVS Substructure Key Fingerprint: AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHgAQCAAADCzBmAQwBoLAAgCAAiBCAACCAAAgIAAIiIAOjIgJJiKCkROEcAlk0BGJmAew0PMOoAABAAAQQABAAAIAACCAAAAAAAAAAA==

8. Question & Answer

What are the applications of Demethyl-Coclaurine? Feb 09 2020
Background and overview[1][2] Higenamine, also known as Demethyl-Coclaurine, is an antiarrhythmic drug. This product is the active ingredient of the traditional Chinese medicine Fuzi, which can enhanc..

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