2-[bis(prop-2-en-1-yl)amino]pyridine-3-carboxylic acid

• ChemBase ID: 48485
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: c1(c(nccc1)N(CC=C)CC=C)C(=O)O
• Canonical SMILES: C=CCN(c1ncccc1C(=O)O)CC=C
• InChI: InChI=1S/C12H14N2O2/c1-3-8-14(9-4-2)11-10(12(15)16)6-5-7-13-11/h3-7H,1-2,8-9H2,(H,15,16)
• InChIKey: GJDOEDKEIKLYLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[bis(prop-2-en-1-yl)amino]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[bis(prop-2-en-1-yl)amino]pyridine-3-carboxylic acid
• Synonyms: 2-(Diallylamino)nicotinic acid

Database IDs

• MDL Number: MFCD11131941
• PubChem SID: 162053248
• PubChem CID: 28399863

CALCULATED PROPERTIES

• Acid pKa: 2.4136257
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.91342473
• LogD (pH = 7.4): 0.024068527
• Log P: 0.9590752
• Molar Refractivity: 64.2248 cm^3
• Polarizability: 23.462471 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false