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

• ChemBase ID: 49715
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: C(=O)(c1cc(ncc1)NCC1OCCC1)O
• Canonical SMILES: OC(=O)c1ccnc(c1)NCC1CCCO1
• InChI: InChI=1S/C11H14N2O3/c14-11(15)8-3-4-12-10(6-8)13-7-9-2-1-5-16-9/h3-4,6,9H,1-2,5,7H2,(H,12,13)(H,14,15)
• InChIKey: CRDJTFDOELBGNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(oxolan-2-ylmethyl)amino]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-[(oxolan-2-ylmethyl)amino]pyridine-4-carboxylic acid
• Synonyms: 2-[(Tetrahydro-2-furanylmethyl)amino]-isonicotinic acid

Database IDs

• CAS Number: 1019452-63-1
• MDL Number: MFCD11132188
• PubChem SID: 162054478
• PubChem CID: 43176762

CALCULATED PROPERTIES

• Acid pKa: 0.8866919
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8063202
• LogD (pH = 7.4): -1.1077038
• Log P: -0.8006306
• Molar Refractivity: 59.9193 cm^3
• Polarizability: 22.119644 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