3-ethynyl-5-(1-methylpyrrolidin-2-yl)pyridine

• ChemBase ID: 125735
• Molecular Formular: C12H14N2
• Molecular Mass: 186.25296
• Monoisotopic Mass: 186.11569846
• SMILES: c1ncc(C#C)cc1C1CCCN1C
• Canonical SMILES: C#Cc1cncc(c1)C1CCCN1C
• InChI: InChI=1S/C12H14N2/c1-3-10-7-11(9-13-8-10)12-5-4-6-14(12)2/h1,7-9,12H,4-6H2,2H3
• InChIKey: NUPUDYKEEJNZRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethynyl-5-(1-methylpyrrolidin-2-yl)pyridine
• IUPAC Traditional name: altinicline
• Synonyms: Altinicline

Database IDs

• CAS Number: 179120-92-4
• PubChem SID: 162220085
• PubChem CID: 133106; 3036156
• CHEMBL: 111659
• Chemspider ID: 2300234
• Unique Ingredient Identifier: RJ9V9V09VM
• Wikipedia Title: Altinicline

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.527755
• LogD (pH = 7.4): 0.22999732
• Log P: 1.31337
• Molar Refractivity: 54.8273 cm^3
• Polarizability: 22.026854 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true