3-(oxolan-2-ylformamido)propanoic acid

• ChemBase ID: 279741
• Molecular Formular: C8H13NO4
• Molecular Mass: 187.19312
• Monoisotopic Mass: 187.0844579
• SMILES: C(=O)(C1OCCC1)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNC(=O)C1CCCO1
• InChI: InChI=1S/C8H13NO4/c10-7(11)3-4-9-8(12)6-2-1-5-13-6/h6H,1-5H2,(H,9,12)(H,10,11)
• InChIKey: IZDGCWFIWAJGAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxolan-2-ylformamido)propanoic acid
• IUPAC Traditional name: 3-(oxolan-2-ylformamido)propanoic acid
• Synonyms: 3-[(tetrahydrofuran-2-ylcarbonyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD08444840
• PubChem SID: 164335651
• PubChem CID: 16228277

CALCULATED PROPERTIES

• Acid pKa: 4.2632494
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9070026
• LogD (pH = 7.4): -3.6374247
• Log P: -0.647984
• Molar Refractivity: 43.8863 cm^3
• Polarizability: 17.295618 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.353

Product Information

• Purity: 95%