2-(oxan-4-ylformamido)propanoic acid

• ChemBase ID: 45727
• Molecular Formular: C9H15NO4
• Molecular Mass: 201.2197
• Monoisotopic Mass: 201.10010797
• SMILES: C(=O)(NC(C(=O)O)C)C1CCOCC1
• Canonical SMILES: CC(C(=O)O)NC(=O)C1CCOCC1
• InChI: InChI=1S/C9H15NO4/c1-6(9(12)13)10-8(11)7-2-4-14-5-3-7/h6-7H,2-5H2,1H3,(H,10,11)(H,12,13)
• InChIKey: DLEPCBYYGUHQCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxan-4-ylformamido)propanoic acid
• IUPAC Traditional name: 2-(oxan-4-ylformamido)propanoic acid
• Synonyms: 2-(oxan-4-ylformamido)propanoic acid; N-(Tetrahydro-2H-pyran-4-ylcarbonyl)alanine

Database IDs

• MDL Number: MFCD11170037
• PubChem SID: 162050490
• PubChem CID: 43209794

CALCULATED PROPERTIES

• Acid pKa: 3.9043994
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.940323
• LogD (pH = 7.4): -3.5501761
• Log P: -0.3388589
• Molar Refractivity: 48.6918 cm^3
• Polarizability: 19.111729 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): -0.966

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%