2-chloro-5-(pyrrolidin-1-ylmethyl)pyridine

• ChemBase ID: 124747
• Molecular Formular: C10H13ClN2
• Molecular Mass: 196.67662
• Monoisotopic Mass: 196.07672611
• SMILES: n1c(Cl)ccc(CN2CCCC2)c1
• Canonical SMILES: Clc1ccc(cn1)CN1CCCC1
• InChI: InChI=1S/C10H13ClN2/c11-10-4-3-9(7-12-10)8-13-5-1-2-6-13/h3-4,7H,1-2,5-6,8H2
• InChIKey: FBTLLOGYEKBETB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(pyrrolidin-1-ylmethyl)pyridine
• IUPAC Traditional name: 2-chloro-5-(pyrrolidin-1-ylmethyl)pyridine
• Synonyms: 2-chloro-5-(1-pyrrolidinylmethyl)pyridine; 2-chloro-5-(pyrrolidin-1-ylmethyl)pyridine

Database IDs

• CAS Number: 230617-66-0
• MDL Number: MFCD00716852
• PubChem SID: 162219100
• PubChem CID: 9964356

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.27584445
• LogD (pH = 7.4): 1.4357187
• Log P: 1.9269894
• Molar Refractivity: 55.8509 cm^3
• Polarizability: 21.35595 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true