Home > Compound List > Compound details
65-30-5 molecular structure
click picture or here to close

bis(3-[(2S)-1-methylpyrrolidin-2-yl]pyridine); sulfuric acid

ChemBase ID: 133653
Molecular Formular: C20H30N4O4S
Molecular Mass: 422.5416
Monoisotopic Mass: 422.19877646
SMILES and InChIs

SMILES:
CN1CCC[C@H]1c1cccnc1.CN1CCC[C@H]1c1cccnc1.OS(=O)(=O)O
Canonical SMILES:
OS(=O)(=O)O.CN1CCC[C@H]1c1cccnc1.CN1CCC[C@H]1c1cccnc1
InChI:
InChI=1S/2C10H14N2.H2O4S/c2*1-12-7-3-5-10(12)9-4-2-6-11-8-9;1-5(2,3)4/h2*2,4,6,8,10H,3,5,7H2,1H3;(H2,1,2,3,4)/t2*10-;/m00./s1
InChIKey:
IECQULMJVNSKDB-RCWTXCDDSA-N

Cite this record

CBID:133653 http://www.chembase.cn/molecule-133653.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(3-[(2S)-1-methylpyrrolidin-2-yl]pyridine); sulfuric acid
IUPAC Traditional name
bis(nicoderm CQ); sulfuric acid
Synonyms
(-)-Nicotine hemisulfate salt
(-)-1-甲基-2-(3-吡啶基)吡咯烷
(-)-尼古丁 半硫酸盐
CAS Number
65-30-5
EC Number
200-606-7
MDL Number
MFCD00148918
PubChem SID
162227930
24897454
PubChem CID
2735101

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
N1019 external link Add to cart Please log in.
Data Source Data ID
PubChem 2735101 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.9628259  LogD (pH = 7.4) -0.31012845 
Log P 1.1625347  Molar Refractivity 49.655 cm3
Polarizability 19.449343 Å3 Polar Surface Area 16.13 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
dark brown expand Show data source
RTECS
QS9625000 expand Show data source
European Hazard Symbols
Highly toxic Highly toxic (T+) expand Show data source
UN Number
1658 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
24/25-26-36/37/38-63 expand Show data source
Safety Statements
26-28.3-36/37/39-45 expand Show data source
RID/ADR
UN 1658 6.1/PG 2 expand Show data source
Purity
≥95% (TLC) expand Show data source
Concentration
~40 % (w/v) in H2O (based on free base) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - N1019 external link
Biochem/physiol Actions
Prototype nicotinic acetylcholine receptor agonist; naturally occurring isomer.
Caution
Shelf-life of the solution as supplied is at least six years when stored at room temperature.
包装
25, 100 mL in glass bottle
Quality
Mixture of nicotine base and nicotine sulfate.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle