bis(oxalic acid) diamine hydrate

• ChemBase ID: 136951
• Molecular Formular: C4H12N2O9
• Molecular Mass: 232.14608
• Monoisotopic Mass: 232.05427997
• SMILES: C(=O)(C(=O)O)O.C(=O)(C(=O)O)O.N.N.O
• Canonical SMILES: OC(=O)C(=O)O.OC(=O)C(=O)O.N.N.O
• InChI: InChI=1S/2C2H2O4.2H3N.H2O/c2*3-1(4)2(5)6;;;/h2*(H,3,4)(H,5,6);2*1H3;1H2
• InChIKey: LRFVZPMSSZVHGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(oxalic acid) diamine hydrate
• IUPAC Traditional name: bis(oxalic acid) diamine hydrate
• Synonyms: Ammonium hydrogenoxalate hemihydrate; 草酸氢铵 半水合物

Database IDs

• CAS Number: 37541-72-3
• EC Number: 227-763-4
• PubChem SID: 162231218
• PubChem CID: 71310010

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: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 21/22
• Safety Statements: 24/25
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312
• GHS Precautionary statements: P280

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C2H2O4· 0.5H2O