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

• ChemBase ID: 261734
• Molecular Formular: C10H15Cl3N2
• Molecular Mass: 269.5985
• Monoisotopic Mass: 268.03008153
• SMILES: n1c(Cl)ccc(CN2CCCC2)c1.Cl.Cl
• Canonical SMILES: Clc1ccc(cn1)CN1CCCC1.Cl.Cl
• InChI: InChI=1S/C10H13ClN2.2ClH/c11-10-4-3-9(7-12-10)8-13-5-1-2-6-13;;/h3-4,7H,1-2,5-6,8H2;2*1H
• InChIKey: XMCCVXODBBUNQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12912968
• PubChem SID: 164317644
• PubChem CID: 45791878

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

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.91

Product Information

• Purity: 95%