2-{[(furan-2-ylmethyl)carbamoyl]amino}acetic acid

• ChemBase ID: 261854
• Molecular Formular: C8H10N2O4
• Molecular Mass: 198.176
• Monoisotopic Mass: 198.06405681
• SMILES: C(=O)(NCC(=O)O)NCc1occc1
• Canonical SMILES: O=C(NCc1ccco1)NCC(=O)O
• InChI: InChI=1S/C8H10N2O4/c11-7(12)5-10-8(13)9-4-6-2-1-3-14-6/h1-3H,4-5H2,(H,11,12)(H2,9,10,13)
• InChIKey: BKXYTQHDSGUOCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(furan-2-ylmethyl)carbamoyl]amino}acetic acid
• IUPAC Traditional name: {[(furan-2-ylmethyl)carbamoyl]amino}acetic acid
• Synonyms: 2-{[(furan-2-ylmethyl)carbamoyl]amino}acetic acid

Database IDs

• MDL Number: MFCD09734733
• PubChem SID: 164317764
• PubChem CID: 16787964

CALCULATED PROPERTIES

• Acid pKa: 3.7605243
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.3941088
• LogD (pH = 7.4): -3.9338462
• Log P: -0.6537787
• Molar Refractivity: 46.0241 cm^3
• Polarizability: 17.601656 Å^3
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.26

Product Information

• Purity: 95%