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521-35-7 molecular structure
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6,6,9-trimethyl-3-pentyl-6H-benzo[c]chromen-1-ol

ChemBase ID: 126380
Molecular Formular: C21H26O2
Molecular Mass: 310.42994
Monoisotopic Mass: 310.19328007
SMILES and InChIs

SMILES:
Oc1cc(cc2OC(c3c(c12)cc(cc3)C)(C)C)CCCCC
Canonical SMILES:
CCCCCc1cc(O)c2c(c1)OC(c1c2cc(C)cc1)(C)C
InChI:
InChI=1S/C21H26O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9-13,22H,5-8H2,1-4H3
InChIKey:
VBGLYOIFKLUMQG-UHFFFAOYSA-N

Cite this record

CBID:126380 http://www.chembase.cn/molecule-126380.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6,6,9-trimethyl-3-pentyl-6H-benzo[c]chromen-1-ol
IUPAC Traditional name
cannabinol
Synonyms
6,6,9-Trimethyl-3-pentyl-6H-dibenzo[b,d]pyran-1-ol
3-Amyl-1-hydroxy-6,6,9-trimethyl-6H-dibenzo[b,d]pyran
NSC 134455
CBN
Cannabinol
Cannabinol solution
Cannabinol
大麻酚
大麻酚 溶液
CAS Number
521-35-7
EC Number
200-659-6
MDL Number
MFCD00056774
PubChem SID
24892909
24892874
162220714
PubChem CID
2543
CHEMBL
74415
Chemspider ID
2447
IUPHAR ligand ID
740
KEGG ID
C07580
Unique Ingredient Identifier
7UYP6MC9GH
Wikipedia Title
Cannabinol

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.318134  H Acceptors
H Donor LogD (pH = 5.5) 6.4126654 
LogD (pH = 7.4) 6.4075513  Log P 6.412731 
Molar Refractivity 95.7363 cm3 Polarizability 38.325314 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Flash Point
11 °C expand Show data source
51.8 °F expand Show data source
RTECS
HP8575000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
1230 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-23/24/25-39/23/24/25 expand Show data source
Safety Statements
7-16-36/37-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H301-H311-H331-H370 expand Show data source
GHS Precautionary statements
P210-P260-P280-P301 + P310-P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
RID/ADR
UN 1230 3/PG 2 expand Show data source
Drug Control
Home Office Schedule 1 expand Show data source
USDEA Schedule I; Home Office Schedule 1; regulated under CDSA - not available from Sigma-Aldrich Canada expand Show data source
Storage Temperature
2-8°C expand Show data source
Gene Information
human ... CNR2(1269)rat ... Cnr1(25248) expand Show data source
Purity
≥98% expand Show data source
Concentration
1.0 mg/mL in methanol expand Show data source
1.0 mg/mL±5% in methanol expand Show data source
Grade
analytical standard, for drug analysis expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - C6888 external link
Biochem/physiol Actions
不作用于精神的四氢大麻酚的主要代谢物,具有免疫抑制特性的 CB2 大麻素受体激动剂。
Other Notes
来自 C. sativa 的大麻组分
Toronto Research Chemicals - C175350 external link
A metabolite of Tetrahydrocannabinol (T293200). A psychoactive substance cannabinoid that acts as a weak agonist of the CB1 and CB2 receptors.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Yamamoto, I. et al.: Chem. Pharmac. Bull., 35, 2144 (1987)
  • • Hawksworth, G. et al.: Med. Use Cannabis Cannabinoid, 205 (1987)
  • • Holdcroft, A. et al. Pharmac. Sci., 3, 546 (1987)
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PATENTS

PATENTS

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INTERNET

INTERNET

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