3-(furan-2-ylformamido)propanoic acid

• ChemBase ID: 45632
• Molecular Formular: C8H9NO4
• Molecular Mass: 183.16136
• Monoisotopic Mass: 183.05315777
• SMILES: c1(C(=O)NCCC(=O)O)occc1
• Canonical SMILES: OC(=O)CCNC(=O)c1ccco1
• InChI: InChI=1S/C8H9NO4/c10-7(11)3-4-9-8(12)6-2-1-5-13-6/h1-2,5H,3-4H2,(H,9,12)(H,10,11)
• InChIKey: JYDIWQQDSQKTOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-ylformamido)propanoic acid
• IUPAC Traditional name: 3-(furan-2-ylformamido)propanoic acid
• Synonyms: N-(2-Furoyl)-beta-alanine; 3-(2-furoylamino)propanoic acid

Database IDs

• CAS Number: 5652-37-9
• MDL Number: MFCD00466494
• PubChem SID: 162050395
• PubChem CID: 762504

CALCULATED PROPERTIES

• Acid pKa: 3.9359834
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.748227
• LogD (pH = 7.4): -3.3718247
• Log P: -0.17719513
• Molar Refractivity: 43.208 cm^3
• Polarizability: 16.24347 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): -0.102

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%