bis(2,3-dihydroxybutanedioic acid); 3-(1-methylpyrrolidin-2-yl)pyridine

• ChemBase ID: 103914
• Molecular Formular: C18H26N2O12
• Molecular Mass: 462.40524
• Monoisotopic Mass: 462.14857428
• SMILES: CN1CCCC1c1cccnc1.OC(C(O)C(=O)O)C(=O)O.OC(C(O)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C(C(C(=O)O)O)O.OC(=O)C(C(C(=O)O)O)O.CN1CCCC1c1cccnc1
• InChI: InChI=1S/C10H14N2.2C4H6O6/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;2*5-1(3(7)8)2(6)4(9)10/h2,4,6,8,10H,3,5,7H2,1H3;2*1-2,5-6H,(H,7,8)(H,9,10)
• InChIKey: RFEJUZJILGIRHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2,3-dihydroxybutanedioic acid); 3-(1-methylpyrrolidin-2-yl)pyridine
• IUPAC Traditional name: bis((.+-.)-tartaric acid); nicotine
• Synonyms: Nicotine Acid Tartrate; (-)-Nicotine Hydrogen Tartrate; NICOTINE TARTRATE; (S)-3-(1-Methyl-2-pyrrolindinyl)pyridine; (-)-1-Methyl-2-(3-pyridyl)pyrrolidine (+)-bitartrate salt; (-)-NICOTINE; nicotine ditartrate

Database IDs

• CAS Number: 65-31-6
• EC Number: 200-607-2
• PubChem SID: 162091519
• PubChem CID: 10434468

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: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-95°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: QT0350000
• European Hazard Symbols: Toxic (T)
• UN Number: 1659
• Hazard Class: 6.1
• Packing Group: II
• Australian Hazchem: 2X
• Risk Statements: R:25
• Safety Statements: S:28-29-36/37/39-45
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 151

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: ditartrate

DETAILS

MP Biomedicals - 05211499

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02153554

Tartrate Salt