2-chloro-3-(pyrrolidin-1-ylmethyl)pyridine hydrochloride

• ChemBase ID: 235902
• Molecular Formular: C10H14Cl2N2
• Molecular Mass: 233.13756
• Monoisotopic Mass: 232.05340382
• SMILES: c1(c(nccc1)Cl)CN1CCCC1.Cl
• Canonical SMILES: Clc1ncccc1CN1CCCC1.Cl
• InChI: InChI=1S/C10H13ClN2.ClH/c11-10-9(4-3-5-12-10)8-13-6-1-2-7-13;/h3-5H,1-2,6-8H2;1H
• InChIKey: KXXKVXAXWPVVPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(pyrrolidin-1-ylmethyl)pyridine hydrochloride
• IUPAC Traditional name: 2-chloro-3-(pyrrolidin-1-ylmethyl)pyridine hydrochloride
• Synonyms: 2-chloro-3-(pyrrolidin-1-ylmethyl)pyridine hydrochloride

Database IDs

• MDL Number: MFCD22196468
• PubChem SID: 164291812
• PubChem CID: 71755596

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.2599518
• LogD (pH = 7.4): 1.447033
• Log P: 1.9269894
• Molar Refractivity: 55.8509 cm^3
• Polarizability: 21.360312 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 1.91

Product Information

• Purity: 95%