2-amino-2-(oxan-4-yl)acetic acid

• ChemBase ID: 799345
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: C(C(=O)O)(C1CCOCC1)N
• Canonical SMILES: NC(C(=O)O)C1CCOCC1
• InChI: InChI=1S/C7H13NO3/c8-6(7(9)10)5-1-3-11-4-2-5/h5-6H,1-4,8H2,(H,9,10)
• InChIKey: XLZJPHKIECMDPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(oxan-4-yl)acetic acid
• IUPAC Traditional name: amino(oxan-4-yl)acetic acid
• Synonyms: 2-amino-2-(tetrahydro-2H-pyran-4-yl)acetic acid

Database IDs

• CAS Number: 868748-75-8

CALCULATED PROPERTIES

• Acid pKa: 2.3241029
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7761858
• LogD (pH = 7.4): -2.7786324
• Log P: -2.7760956
• Molar Refractivity: 39.0422 cm^3
• Polarizability: 15.687127 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%