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

• ChemBase ID: 175126
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: c1ccncc1[C@H]1N(CCC1)C.c1ccc(c(c1)C(=O)O)O
• Canonical SMILES: OC(=O)c1ccccc1O.CN1CCC[C@H]1c1cccnc1
• InChI: InChI=1S/C10H14N2.C7H6O3/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;8-6-4-2-1-3-5(6)7(9)10/h2,4,6,8,10H,3,5,7H2,1H3;1-4,8H,(H,9,10)/t10-;/m0./s1
• InChIKey: AIBWPBUAKCMKNS-PPHPATTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxybenzoic acid; 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
• IUPAC Traditional name: nicoderm CQ; salicylic
• Synonyms: 3-[(2S)-1-Methyl-2-pyrrolidinyl]pyridine 2-Hydroxybenzoic Acid; Nicotine Monosalicylate; 3-[(2S)-1-Methyl-2-pyrrolidinyl]pyridine Mono(2-hydroxybenzoate); Salicylic Acid Nicotine; 1-Methyl-2-(3-pyridyl)pyrrolidine Salicylate; Eudermol; Nicotine Salicylate

Database IDs

• CAS Number: 29790-52-1
• PubChem SID: 164231036
• PubChem CID: 20056613

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

• Solubility: DMSO; Methanol; Water
• Apperance: White Solid
• Melting Point: 112-115°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - N428010

Nicotine Salicylate is used for treatment of smoking withdrawal syndrome.

REFERENCES

• Eneroth, P., et al.: Med. Biol., 55, 158 (1977)