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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 65-30-5
• EC Number: 200-606-7
• MDL Number: MFCD00148918
• PubChem SID: 24897454; 162227930
• PubChem CID: 2735101

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.9628259
• LogD (pH = 7.4): -0.31012845
• Log P: 1.1625347
• Molar Refractivity: 49.655 cm^3
• Polarizability: 19.449343 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: dark brown

Safety Information

• RTECS: QS9625000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 1658
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 24/25-26-36/37/38-63
• Safety Statements: 26-28.3-36/37/39-45
• RID/ADR: UN 1658 6.1/PG 2

Product Information

• Purity: ≥95% (TLC)
• Concentration: ~40 % (w/v) in H2O (based on free base)

DETAILS

Sigma Aldrich - N1019

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.