5-(1-nitrosopyrrolidin-2-yl)pyridine-3-carboxylic acid

• ChemBase ID: 175498
• Molecular Formular: C10H11N3O3
• Molecular Mass: 221.21264
• Monoisotopic Mass: 221.08004123
• SMILES: C1C(N(CC1)N=O)c1cc(cnc1)C(=O)O
• Canonical SMILES: O=NN1CCCC1c1cncc(c1)C(=O)O
• InChI: InChI=1S/C10H11N3O3/c14-10(15)8-4-7(5-11-6-8)9-2-1-3-13(9)12-16/h4-6,9H,1-3H2,(H,14,15)
• InChIKey: LHWMJVSDDYACRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-nitrosopyrrolidin-2-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(1-nitrosopyrrolidin-2-yl)pyridine-3-carboxylic acid
• Synonyms: 5-(1-Nitroso-2-pyrrolidinyl)-3-pyridinecarboxylic Acid; N'-Nitrosonornicotine-5-carboxylic Acid

Database IDs

• CAS Number: 1076199-27-3
• PubChem SID: 164231408
• PubChem CID: 46782570

CALCULATED PROPERTIES

• Acid pKa: 4.0489926
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.098615
• LogD (pH = 7.4): -2.6207218
• Log P: 0.091340736
• Molar Refractivity: 56.9736 cm^3
• Polarizability: 20.955124 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N535020

Nicotine derivative.