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35779-43-2 molecular structure
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(4R,7R)-N,N-diethyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,9,12(16),13-pentaene-4-carboxamide

ChemBase ID: 131119
Molecular Formular: C19H23N3O
Molecular Mass: 309.40542
Monoisotopic Mass: 309.18411237
SMILES and InChIs

SMILES:
CCN(CC)C(=O)[C@H]1CN[C@@H]2Cc3c[nH]c4c3c(ccc4)C2=C1
Canonical SMILES:
CCN(C(=O)[C@H]1CN[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)CC
InChI:
InChI=1S/C19H23N3O/c1-3-22(4-2)19(23)13-8-15-14-6-5-7-16-18(14)12(10-20-16)9-17(15)21-11-13/h5-8,10,13,17,20-21H,3-4,9,11H2,1-2H3/t13-,17-/m1/s1
InChIKey:
SUXLVXOMPKZBOV-CXAGYDPISA-N

Cite this record

CBID:131119 http://www.chembase.cn/molecule-131119.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R,7R)-N,N-diethyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,9,12(16),13-pentaene-4-carboxamide
IUPAC Traditional name
(4R,7R)-N,N-diethyl-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,9,12(16),13-pentaene-4-carboxamide
Synonyms
6-Norlysergic acid diethylamide
CAS Number
35779-43-2
MDL Number
MFCD00133007
PubChem SID
24897729
162225397
PubChem CID
169713

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
N5270 external link Add to cart Please log in.
Data Source Data ID
PubChem 169713 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.021685  H Acceptors
H Donor LogD (pH = 5.5) -1.1670415 
LogD (pH = 7.4) 0.25800708  Log P 1.8984671 
Molar Refractivity 93.44 cm3 Polarizability 36.8586 Å3
Polar Surface Area 48.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
alcohol: soluble expand Show data source
Apperance
orange-tan powder expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
23/24/25 expand Show data source
Safety Statements
36/37/39-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H331 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Drug Control
regulated under CDSA - not available from Sigma-Aldrich Canada expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥91% (TLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - N5270 external link
Biochem/physiol Actions
LSD analog

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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