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

• ChemBase ID: 48477
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: c1(N(CC2CCOCC2)C)cc(C(=O)O)ccn1
• Canonical SMILES: CN(c1nccc(c1)C(=O)O)CC1CCOCC1
• InChI: InChI=1S/C13H18N2O3/c1-15(9-10-3-6-18-7-4-10)12-8-11(13(16)17)2-5-14-12/h2,5,8,10H,3-4,6-7,9H2,1H3,(H,16,17)
• InChIKey: JOHJEJFVVLVZAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(oxan-4-ylmethyl)amino]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-[methyl(oxan-4-ylmethyl)amino]pyridine-4-carboxylic acid
• Synonyms: 2-[Methyl(tetrahydro-2H-pyran-4-ylmethyl)amino]-isonicotinic acid

Database IDs

• MDL Number: MFCD13561875
• PubChem SID: 162053240
• PubChem CID: 53408935

CALCULATED PROPERTIES

• Acid pKa: 0.8907134
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.16279314
• LogD (pH = 7.4): -0.5341461
• Log P: -0.15513675
• Molar Refractivity: 69.1929 cm^3
• Polarizability: 25.781425 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false