coclaurine

Iupac Name：(1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol

Molecular Weight：285.343

Modify Date.: 2024-04-06 15:01

Introduction:

Coclaurine is a class of tetrahydroisoquinoline alkaloids isolated from Sarcopetalum harveyanum. Coclaurine is a nicotinic acetylcholine receptor (nAChRs) antagonist[1][2].

(S)-coclaurine is the (S)-enantiomer of coclaurine. It is a conjugate base of a (S)-coclaurinium. It is an enantiomer of a (R)-coclaurine.

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1. Names and Identifiers

: 1.1 Name; coclaurine; 1.2 Synonyms; (-)-Coclaurine (1S)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-7-isoquinolinol (1S)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxyisoquinolin-7-ol (3S)-3-(4-Hydroxybenzyl)-6-methoxy-5-indanol (RS)-coclaurine (S)-1-(4-Hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-7-ol (S)-1-(p-Hydroxybenzyl)-6-methoxy-7-hydroxy-1,2,3,4-tetrahydroisoquinoline (S)-1,2,3,4-Tetrahydro-1-(p-hydroxybenzyl)-6-methoxy-7-isoquinolinol (S)-Coclaurine (S)-colaurine [S,(+)]-1,2,3,4-Tetrahydro-1-(4-hydroxybenzyl)-6-methoxyisoquinolin-7-ol 1H-Inden-5-ol, 2,3-dihydro-3-[(4-hydroxyphenyl)methyl]-6-methoxy-, (3S)- 7-Isoquinolinol, 1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-, (1S)- 7-Isoquinolinol, 1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-, (S)- Coclaurin Machiline; View all

1.3 CAS No.: 486-39-5

1.4 CID: 160487

1.5 Molecular Formula: C17H19NO3 (isomer)

1.6 Inchi: InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1

1.7 InChIkey: LVVKXRQZSRUVPY-HNNXBMFYSA-N

1.8 Canonical Smiles: COC1=C(C=C2C(NCCC2=C1)CC3=CC=C(C=C3)O)O

1.9 Isomers Smiles: COC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)O)O

2. Properties

2.1 Density: 1.232

2.1 Melting point: 220-221°

2.1 Boiling point: 496.9°C at 760 mmHg

2.1 Refractive index: 1.62

2.1 Flash Point: 254.3°C

2.1 Precise Quality: 285.13600

2.1 PSA: 61.72000

2.1 logP: 2.86470

2.1 Color/Form: Powder

2.2 pKa: 10.00±0.15(Predicted)

3. Use and Manufacturing

3.1 Definition: ChEBI: The (S)-enantiomer of coclaurine. 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

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5. Other Information

5.0 Definition: ChEBI: The (S)-enantiomer of coclaurine.

5.1 Mesh Entry Terms: 1(R)-coclaurine

6. Computational chemical data

Molecular Weight: 285.343g/mol
Molecular Formula: C₁₇H₁₉NO₃
Compound Is Canonicalized: True
XLogP3-AA: 2.6
Exact Mass: 285.13649347
Monoisotopic Mass: 285.13649347
Complexity: 330
Rotatable Bond Count: 3
Hydrogen Bond Donor Count: 3
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 61.7
Heavy Atom Count: 21
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: 1
CACTVS Substructure Key Fingerprint: AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHgAQCAAADCzBmAYyBoLABgCAAiBCAACCCAAgIAAIiIAOjIgNJiKGsRuEcCtk0BGLuAew0PMOoAABAAAQQABAAAIAACCAAAAAAAAAAA==

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8. Realated Product Infomation

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