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

• ChemBase ID: 271681
• Molecular Formular: C11H15ClN4
• Molecular Mass: 238.7166
• Monoisotopic Mass: 238.09852418
• SMILES: c1(c(C#N)cccn1)NCC1CNCC1.Cl
• Canonical SMILES: N#Cc1cccnc1NCC1CNCC1.Cl
• InChI: InChI=1S/C11H14N4.ClH/c12-6-10-2-1-4-14-11(10)15-8-9-3-5-13-7-9;/h1-2,4,9,13H,3,5,7-8H2,(H,14,15);1H
• InChIKey: YPONUCKCYADQCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(pyrrolidin-3-ylmethyl)amino]pyridine-3-carbonitrile hydrochloride
• IUPAC Traditional name: 2-[(pyrrolidin-3-ylmethyl)amino]pyridine-3-carbonitrile hydrochloride
• Synonyms: 2-[(pyrrolidin-3-ylmethyl)amino]nicotinonitrile hydrochloride

Database IDs

• MDL Number: MFCD17977157
• PubChem SID: 164327591
• PubChem CID: 50988624

CALCULATED PROPERTIES

• Acid pKa: 18.506035
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.861309
• LogD (pH = 7.4): -2.7333934
• Log P: 0.38025224
• Molar Refractivity: 60.4046 cm^3
• Polarizability: 22.406742 Å^3
• Polar Surface Area: 60.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): -0.978

Product Information

• Purity: 95%