oxalic acid; oxetan-3-amine

• ChemBase ID: 258406
• Molecular Formular: C5H9NO5
• Molecular Mass: 163.12866
• Monoisotopic Mass: 163.04807239
• SMILES: C(=O)(C(=O)O)O.O1CC(N)C1
• Canonical SMILES: OC(=O)C(=O)O.NC1COC1
• InChI: InChI=1S/C3H7NO.C2H2O4/c4-3-1-5-2-3;3-1(4)2(5)6/h3H,1-2,4H2;(H,3,4)(H,5,6)
• InChIKey: LNMHGPTXGGRNCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxalic acid; oxetan-3-amine
• IUPAC Traditional name: oxalic acid; oxetan-3-amine
• Synonyms: oxalic acid; oxetan-3-amine

Database IDs

• MDL Number: MFCD12912742
• PubChem SID: 164314316
• PubChem CID: 45791391

CALCULATED PROPERTIES

• Acid pKa: 1.3639908
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.101814
• LogD (pH = 7.4): -6.8848467
• Log P: -0.26375157
• Molar Refractivity: 14.4386 cm^3
• Polarizability: 5.8697963 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): -0.637

Product Information

• Purity: 95%