6-[(pyrrolidin-3-ylmethyl)amino]pyridine-3-carbonitrile hydrochloride

• ChemBase ID: 271146
• Molecular Formular: C11H15ClN4
• Molecular Mass: 238.7166
• Monoisotopic Mass: 238.09852418
• SMILES: N#Cc1cnc(NCC2CNCC2)cc1.Cl
• Canonical SMILES: N#Cc1ccc(nc1)NCC1CNCC1.Cl
• InChI: InChI=1S/C11H14N4.ClH/c12-5-9-1-2-11(14-7-9)15-8-10-3-4-13-6-10;/h1-2,7,10,13H,3-4,6,8H2,(H,14,15);1H
• InChIKey: DDEBLSQJKVYPQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(pyrrolidin-3-ylmethyl)amino]pyridine-3-carbonitrile hydrochloride
• IUPAC Traditional name: 6-[(pyrrolidin-3-ylmethyl)amino]pyridine-3-carbonitrile hydrochloride
• Synonyms: 6-[(pyrrolidin-3-ylmethyl)amino]pyridine-3-carbonitrile hydrochloride

Database IDs

• MDL Number: MFCD17977087
• PubChem SID: 164327056
• PubChem CID: 50988626

CALCULATED PROPERTIES

• Acid pKa: 19.252077
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.860609
• LogD (pH = 7.4): -2.7333846
• Log P: 0.38025224
• Molar Refractivity: 60.4046 cm^3
• Polarizability: 22.404808 Å^3
• Polar Surface Area: 60.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.525

Product Information

• Purity: 95%