2-[(3-aminopropyl)amino]pyridine-3-carboxylic acid

• ChemBase ID: 73477
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: n1c(c(ccc1)C(=O)O)NCCCN
• Canonical SMILES: NCCCNc1ncccc1C(=O)O
• InChI: InChI=1S/C9H13N3O2/c10-4-2-6-12-8-7(9(13)14)3-1-5-11-8/h1,3,5H,2,4,6,10H2,(H,11,12)(H,13,14)
• InChIKey: HTITYDAUGKFYIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-aminopropyl)amino]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(3-aminopropyl)amino]pyridine-3-carboxylic acid
• Synonyms: 2-[(3-Aminopropyl)amino]nicotinic acid

Database IDs

• MDL Number: MFCD06245395
• PubChem SID: 162038396
• PubChem CID: 2771703

CALCULATED PROPERTIES

• Acid pKa: 2.5079443
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.9378097
• LogD (pH = 7.4): -1.9523149
• Log P: -1.896447
• Molar Refractivity: 54.4798 cm^3
• Polarizability: 19.973137 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant