2-{[(pyridin-3-ylmethyl)carbamoyl]methoxy}acetic acid

• ChemBase ID: 268910
• Molecular Formular: C10H12N2O4
• Molecular Mass: 224.21328
• Monoisotopic Mass: 224.07970687
• SMILES: C(=O)(NCc1cnccc1)COCC(=O)O
• Canonical SMILES: O=C(NCc1cccnc1)COCC(=O)O
• InChI: InChI=1S/C10H12N2O4/c13-9(6-16-7-10(14)15)12-5-8-2-1-3-11-4-8/h1-4H,5-7H2,(H,12,13)(H,14,15)
• InChIKey: WYZOZULMZZOXIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(pyridin-3-ylmethyl)carbamoyl]methoxy}acetic acid
• IUPAC Traditional name: {[(pyridin-3-ylmethyl)carbamoyl]methoxy}acetic acid
• Synonyms: 2-{[(pyridin-3-ylmethyl)carbamoyl]methoxy}acetic acid

Database IDs

• MDL Number: MFCD01029152
• PubChem SID: 164324820
• PubChem CID: 3643287

CALCULATED PROPERTIES

• Acid pKa: 3.3472204
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7719967
• LogD (pH = 7.4): -4.259783
• Log P: -2.0684462
• Molar Refractivity: 54.3563 cm^3
• Polarizability: 21.157001 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.859

Product Information

• Purity: 95%