2,3-bis(4-methylbenzoyloxy)butanedioic acid; 3-(1-methylpyrrolidin-2-yl)pyridine

• ChemBase ID: 104414
• Molecular Formular: C30H32N2O8
• Molecular Mass: 548.58368
• Monoisotopic Mass: 548.21586599
• SMILES: CN1CCCC1c1cccnc1.Cc1ccc(cc1)C(=O)OC(C(OC(=O)c1ccc(C)cc1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C(C(C(=O)O)OC(=O)c1ccc(cc1)C)OC(=O)c1ccc(cc1)C.CN1CCCC1c1cccnc1
• InChI: InChI=1S/C20H18O8.C10H14N2/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;1-12-7-3-5-10(12)9-4-2-6-11-8-9/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);2,4,6,8,10H,3,5,7H2,1H3
• InChIKey: GEGPCGHEPLKDLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-bis(4-methylbenzoyloxy)butanedioic acid; 3-(1-methylpyrrolidin-2-yl)pyridine
• IUPAC Traditional name: 2,3-bis(4-methylbenzoyloxy)butanedioic acid; nicotine
• Synonyms: (+)-Di-p-Toluoyltartrate salt; (S)-3-(1-Methyl-2-Pyrrolidinyl-pryidine (R-(R,R))-2,3-Dihydroxybutanedioate; (+)-NICOTINE

Database IDs

• CAS Number: 68935-27-3
• PubChem SID: 162091751
• PubChem CID: 44134854

CALCULATED PROPERTIES

• Acid pKa: 2.8210018
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7829022
• LogD (pH = 7.4): -1.8656341
• Log P: 4.1886425
• Molar Refractivity: 95.9398 cm^3
• Polarizability: 37.12853 Å^3
• Polar Surface Area: 127.2 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C, Protect from light
• 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:28-36/37/39-45-53
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 151

DETAILS

MP Biomedicals - 02155829

(+)-Di-p-toluoyltartrate Salt