2-[(oxan-4-ylmethyl)amino]pyridine-3-carboxylic acid

• ChemBase ID: 50052
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: c1(c(NCC2CCOCC2)nccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccnc1NCC1CCOCC1
• InChI: InChI=1S/C12H16N2O3/c15-12(16)10-2-1-5-13-11(10)14-8-9-3-6-17-7-4-9/h1-2,5,9H,3-4,6-8H2,(H,13,14)(H,15,16)
• InChIKey: FUVDHRPNJBQOMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(oxan-4-ylmethyl)amino]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(oxan-4-ylmethyl)amino]pyridine-3-carboxylic acid
• Synonyms: 2-[(Tetrahydro-2H-pyran-4-ylmethyl)amino]-nicotinic acid

Database IDs

• MDL Number: MFCD13562858
• PubChem SID: 162054815
• PubChem CID: 53408850

CALCULATED PROPERTIES

• Acid pKa: 2.5069983
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.1236445
• LogD (pH = 7.4): -0.8210801
• Log P: -0.10693406
• Molar Refractivity: 64.9581 cm^3
• Polarizability: 23.950676 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