3-aminooxane-3-carboxylic acid

• ChemBase ID: 290106
• Molecular Formular: C6H11NO3
• Molecular Mass: 145.15644
• Monoisotopic Mass: 145.07389322
• SMILES: O=C(C1(N)COCCC1)O
• Canonical SMILES: OC(=O)C1(N)CCCOC1
• InChI: InChI=1S/C6H11NO3/c7-6(5(8)9)2-1-3-10-4-6/h1-4,7H2,(H,8,9)
• InChIKey: RBDJRWBQJANLBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminooxane-3-carboxylic acid
• IUPAC Traditional name: 3-aminooxane-3-carboxylic acid
• Synonyms: 3-Aminotetrahydro-2H-pyran-3-carboxylic acid

Database IDs

• CAS Number: 1131623-12-5
• PubChem SID: 180675637
• PubChem CID: 22988654

CALCULATED PROPERTIES

• Acid pKa: 2.159937
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7628381
• LogD (pH = 7.4): -2.770206
• Log P: -2.762935
• Molar Refractivity: 34.2979 cm^3
• Polarizability: 13.865244 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%