2-{[2-(diethylamino)ethyl]amino}acetic acid dihydrochloride

• ChemBase ID: 257613
• Molecular Formular: C8H20Cl2N2O2
• Molecular Mass: 247.1626
• Monoisotopic Mass: 246.09018325
• SMILES: C(=O)(O)CNCCN(CC)CC.Cl.Cl
• Canonical SMILES: CCN(CCNCC(=O)O)CC.Cl.Cl
• InChI: InChI=1S/C8H18N2O2.2ClH/c1-3-10(4-2)6-5-9-7-8(11)12;;/h9H,3-7H2,1-2H3,(H,11,12);2*1H
• InChIKey: BVKJPEFZCXOGSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(diethylamino)ethyl]amino}acetic acid dihydrochloride
• IUPAC Traditional name: {[2-(diethylamino)ethyl]amino}acetic acid dihydrochloride
• Synonyms: {[2-(diethylamino)ethyl]amino}acetic acid dihydrochloride

Database IDs

• MDL Number: MFCD11505504
• PubChem SID: 164313523
• PubChem CID: 42956271

CALCULATED PROPERTIES

• Acid pKa: 2.4404337
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8468366
• LogD (pH = 7.4): -2.4891682
• Log P: -2.4864154
• Molar Refractivity: 48.2943 cm^3
• Polarizability: 19.035328 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.086

Product Information

• Purity: 95%