4-aminooxane-4-carboxylic acid

• ChemBase ID: 59201
• Molecular Formular: C6H11NO3
• Molecular Mass: 145.15644
• Monoisotopic Mass: 145.07389322
• SMILES: C1COCCC1(N)C(=O)O
• Canonical SMILES: OC(=O)C1(N)CCOCC1
• InChI: InChI=1S/C6H11NO3/c7-6(5(8)9)1-3-10-4-2-6/h1-4,7H2,(H,8,9)
• InChIKey: DPDPQQHHTHKSRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminooxane-4-carboxylic acid
• IUPAC Traditional name: 4-aminooxane-4-carboxylic acid
• Synonyms: 4-Aminotetrahydro-2H-pyran-4-carboxylic acid; 4-aminooxane-4-carboxylic acid; 4-AMINO-TETRAHYDRO-PYRAN-4-CARBOXYLIC ACID

Database IDs

• CAS Number: 39124-20-4
• MDL Number: MFCD06656112
• PubChem SID: 162063964
• PubChem CID: 2734401

CALCULATED PROPERTIES

• Acid pKa: 2.1793737
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2207062
• LogD (pH = 7.4): -3.2226105
• Log P: -3.2206457
• Molar Refractivity: 34.5187 cm^3
• Polarizability: 13.865244 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268 - 270°C
• Hydrophobicity(logP): -2.249

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%