2-[(2-aminoethyl)(methyl)amino]acetic acid dihydrochloride

• ChemBase ID: 244911
• Molecular Formular: C5H14Cl2N2O2
• Molecular Mass: 205.08286
• Monoisotopic Mass: 204.04323306
• SMILES: C(=O)(CN(CCN)C)O.Cl.Cl
• Canonical SMILES: NCCN(CC(=O)O)C.Cl.Cl
• InChI: InChI=1S/C5H12N2O2.2ClH/c1-7(3-2-6)4-5(8)9;;/h2-4,6H2,1H3,(H,8,9);2*1H
• InChIKey: LLEBTFBPNZHQEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-aminoethyl)(methyl)amino]acetic acid dihydrochloride
• IUPAC Traditional name: [(2-aminoethyl)(methyl)amino]acetic acid dihydrochloride
• Synonyms: 2-[(2-aminoethyl)(methyl)amino]acetic acid dihydrochloride

Database IDs

• MDL Number: MFCD22741274
• PubChem SID: 164300821
• PubChem CID: 71757616

CALCULATED PROPERTIES

• Acid pKa: 1.9552861
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.172957
• LogD (pH = 7.4): -3.7771056
• Log P: -3.6645298
• Molar Refractivity: 34.0225 cm^3
• Polarizability: 13.533871 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.286

Product Information

• Purity: 95%