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

• ChemBase ID: 107750
• Molecular Formular: C16H20N2O6
• Molecular Mass: 336.3398
• Monoisotopic Mass: 336.13213637
• SMILES: NCCN.OC(=O)c1ccccc1O.OC(=O)c1ccccc1O
• Canonical SMILES: OC(=O)c1ccccc1O.OC(=O)c1ccccc1O.NCCN
• InChI: InChI=1S/2C7H6O3.C2H8N2/c2*8-6-4-2-1-3-5(6)7(9)10;3-1-2-4/h2*1-4,8H,(H,9,10);1-4H2
• InChIKey: SKUHUOZLLYPFAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-hydroxybenzoic acid); ethane-1,2-diamine
• IUPAC Traditional name: ethylenediamine; bis(salicyclic acid)
• Synonyms: ETHYLENEDIAMINE SALICYLATE

Database IDs

• CAS Number: 17368-48-8
• PubChem SID: 162094074
• PubChem CID: 20327530

CALCULATED PROPERTIES

• Acid pKa: 2.7897391
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6725287
• LogD (pH = 7.4): -1.5175761
• Log P: 1.9772635
• Molar Refractivity: 35.2951 cm^3
• Polarizability: 13.298781 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05204889

MP Biomedicals Rare Chemical collection