2-(oxan-4-ylformamido)acetic acid

• ChemBase ID: 45726
• Molecular Formular: C8H13NO4
• Molecular Mass: 187.19312
• Monoisotopic Mass: 187.0844579
• SMILES: C(=O)(NCC(=O)O)C1CCOCC1
• Canonical SMILES: O=C(C1CCOCC1)NCC(=O)O
• InChI: InChI=1S/C8H13NO4/c10-7(11)5-9-8(12)6-1-3-13-4-2-6/h6H,1-5H2,(H,9,12)(H,10,11)
• InChIKey: SPNLQHQUMYYRHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxan-4-ylformamido)acetic acid
• IUPAC Traditional name: (oxan-4-ylformamido)acetic acid
• Synonyms: 2-[(Tetrahydro-2H-pyran-4-ylcarbonyl)amino]-acetic acid; 2-(oxan-4-ylformamido)acetic acid

Database IDs

• MDL Number: MFCD11169983
• PubChem SID: 162050489
• PubChem CID: 28777665

CALCULATED PROPERTIES

• Acid pKa: 3.8558679
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5558877
• LogD (pH = 7.4): -4.143458
• Log P: -0.9076232
• Molar Refractivity: 44.1979 cm^3
• Polarizability: 17.295618 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): -1.275

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%