2-{[3-(dimethylamino)propyl]amino}pyridine-4-carboxylic acid hydrochloride

• ChemBase ID: 49767
• Molecular Formular: C11H18ClN3O2
• Molecular Mass: 259.73252
• Monoisotopic Mass: 259.10875451
• SMILES: C(=O)(c1cc(ncc1)NCCCN(C)C)O.Cl
• Canonical SMILES: CN(CCCNc1nccc(c1)C(=O)O)C.Cl
• InChI: InChI=1S/C11H17N3O2.ClH/c1-14(2)7-3-5-12-10-8-9(11(15)16)4-6-13-10;/h4,6,8H,3,5,7H2,1-2H3,(H,12,13)(H,15,16);1H
• InChIKey: KLNONDOTJSHPHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(dimethylamino)propyl]amino}pyridine-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-{[3-(dimethylamino)propyl]amino}pyridine-4-carboxylic acid hydrochloride
• Synonyms: 2-{[3-(Dimethylamino)propyl]amino}-isonicotinic acid hydrochloride

Database IDs

• MDL Number: MFCD13562664
• PubChem SID: 162054530
• PubChem CID: 53408937

CALCULATED PROPERTIES

• Acid pKa: 0.88580734
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5109937
• LogD (pH = 7.4): -2.4197488
• Log P: -2.236164
• Molar Refractivity: 64.5491 cm^3
• Polarizability: 23.641588 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false