2-chloro-4-(1-methylpiperidin-4-yl)pyridine; formic acid

• ChemBase ID: 63031
• Molecular Formular: C12H17ClN2O2
• Molecular Mass: 256.72858
• Monoisotopic Mass: 256.09785547
• SMILES: N1(CCC(c2cc(ncc2)Cl)CC1)C.O=CO
• Canonical SMILES: CN1CCC(CC1)c1ccnc(c1)Cl.OC=O
• InChI: InChI=1S/C11H15ClN2.CH2O2/c1-14-6-3-9(4-7-14)10-2-5-13-11(12)8-10;2-1-3/h2,5,8-9H,3-4,6-7H2,1H3;1H,(H,2,3)
• InChIKey: NXHUXIJXSPENKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(1-methylpiperidin-4-yl)pyridine; formic acid
• IUPAC Traditional name: 2-chloro-4-(1-methylpiperidin-4-yl)pyridine; formic acid
• Synonyms: 2'-Chloro-1-methyl-1,2,3,4,5,6-hexahydro-[4,4']bipyridinyl formic acid salt

Database IDs

• MDL Number: MFCD21606262
• PubChem SID: 162028770
• PubChem CID: 71298987

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.0071704
• LogD (pH = 7.4): 0.6747803
• Log P: 2.067908
• Molar Refractivity: 60.4829 cm^3
• Polarizability: 23.121916 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false