bis(acetic acid); ethane-1,2-diamine

• ChemBase ID: 149477
• Molecular Formular: C6H16N2O4
• Molecular Mass: 180.20224
• Monoisotopic Mass: 180.111007
• SMILES: CC(=O)O.CC(=O)O.C(CN)N
• Canonical SMILES: CC(=O)O.CC(=O)O.NCCN
• InChI: InChI=1S/C2H8N2.2C2H4O2/c3-1-2-4;2*1-2(3)4/h1-4H2;2*1H3,(H,3,4)
• InChIKey: SAXQBSJDTDGBHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(acetic acid); ethane-1,2-diamine
• IUPAC Traditional name: bis(acetic acid); ethylenediamine
• Synonyms: Ethylenediamine diacetate; 乙二胺 二乙酸酯

Database IDs

• CAS Number: 38734-69-9
• MDL Number: MFCD00192147
• Beilstein Number: 5444394
• PubChem SID: 24866331; 24845510; 162243642
• PubChem CID: 10154317

CALCULATED PROPERTIES

• Acid pKa: 4.54344
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2242727
• LogD (pH = 7.4): -2.9968748
• Log P: -0.22334571
• Molar Refractivity: 12.6437 cm^3
• Polarizability: 5.030792 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-120 °C; 118-120 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (NT); 98%
• Grade: purum
• Linear Formula: NH2CH2CH2NH2 · 2CH3COOH

DETAILS

Sigma Aldrich - 420352

Packaging
5 g in glass bottle

Sigma Aldrich - 03572

Other Notes
Ideal catalyst for the Tandem-Knoevenagel-Hetero-Diels-Alder reaction of unsaturated aldehydes with malonates, review1,2