2-[(2-aminoethyl)amino]pyridine-3-carbonitrile hydrochloride

• ChemBase ID: 258086
• Molecular Formular: C8H11ClN4
• Molecular Mass: 198.65274
• Monoisotopic Mass: 198.06722405
• SMILES: c1(c(nccc1)NCCN)C#N.Cl
• Canonical SMILES: NCCNc1ncccc1C#N.Cl
• InChI: InChI=1S/C8H10N4.ClH/c9-3-5-12-8-7(6-10)2-1-4-11-8;/h1-2,4H,3,5,9H2,(H,11,12);1H
• InChIKey: DENWISXMOZLFIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11505617
• PubChem SID: 164313996
• PubChem CID: 17948691

CALCULATED PROPERTIES

• Acid pKa: 17.951994
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1166978
• LogD (pH = 7.4): -2.2740881
• Log P: -0.118078575
• Molar Refractivity: 48.0798 cm^3
• Polarizability: 17.610605 Å^3
• Polar Surface Area: 74.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234°C
• Hydrophobicity(logP): 0.163

Product Information

• Purity: 95%