Coclaurine
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Basic information
- CAS
486-39-5- Standard SMILES
COc1cc2c(cc1O)[C@H](Cc1ccc(O)cc1)NCC2- InChIKey
LVVKXRQZSRUVPY-HNNXBMFYSA-N- Molecular formula
- C17H19NO3
- Average molar mass
- 285.343 g/mol
- Monoisotopic mass
- 285.13649347
Names & identifiers
- Preferred name
- Coclaurine
- IUPAC
- (1S)-1-[(4-Hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
- English name
- coclaurine
- Molecular formula
- C17H19NO3
- Molecular weight
- 285.34
Names & synonyms
(S)-CoclaurineCaclaurine(S)-colaurine(-)-Coclaurine(RS)-coclaurineSufentanil Impurity 10(S)-1-(4-Hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol(S)-1-(4-Hydroxybenzyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-7-ol[S,(+)]-1,2,3,4-Tetrahydro-1-(4-hydroxybenzyl)-6-methoxyisoquinolin-7-ol(1S)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxyisoquinolin-7-ol
Database identifiers
- CAS
486-39-5- PubChem CID
- 160487
- DTXSID
DTXSID60197561- ChEMBL
CHEMBL446211、CHEMBL453291- ChEBI
CHEBI:15950- UNII
- CW1576313Y
- Nikkaji
- J6.009G
Properties
Physicochemical properties
- Melting point
- 220 · 220-221°
- Boiling point
- 427.77 °C · 427.77°C (rough estimate)
- Density
- 1.0864 · 1.0864 (rough estimate)
- refractive index
- 1.54 · 1.5400 (estimate)
- solubility
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- form
- Powder
- pka
- 10 · 10.00±0.15(Predicted)
- color
- White to off-white
- 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
- InChIKey
- LVVKXRQZSRUVPY-HNNXBMFYSA-N
- SMILES
- [C@H]1(CC2=CC=C(O)C=C2)C2=C(C=C(OC)C(O)=C2)CCN1
- FDA UNII
- 1576313 Y · CW1576313Y
Chemistry & industry
Applications
UsesCoclaurine is a class of tetrahydroisoquinoline alkaloids that can be isolated from Sarcopetalum harveyanum. Coclaurine is a nicotinic acetylcholine receptor (nAChRs) antagonist[1][2].
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: The (S)-enantiomer of coclaurine.
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