2-[(oxolan-2-ylmethyl)amino]pyridine-3-carboxylic acid

• ChemBase ID: 49716
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: c1(c(NCC2OCCC2)nccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccnc1NCC1CCCO1
• InChI: InChI=1S/C11H14N2O3/c14-11(15)9-4-1-5-12-10(9)13-7-8-3-2-6-16-8/h1,4-5,8H,2-3,6-7H2,(H,12,13)(H,14,15)
• InChIKey: BQBWXSICGUBTLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(oxolan-2-ylmethyl)amino]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(oxolan-2-ylmethyl)amino]pyridine-3-carboxylic acid
• Synonyms: 2-[(Tetrahydro-2-furanylmethyl)amino]-nicotinic acid

Database IDs

• MDL Number: MFCD07757477
• PubChem SID: 162054479
• PubChem CID: 18524531

CALCULATED PROPERTIES

• Acid pKa: 2.4975848
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.12614372
• LogD (pH = 7.4): -0.83970666
• Log P: -0.10861375
• Molar Refractivity: 59.9193 cm^3
• Polarizability: 22.120491 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false