3-[(2-aminoethyl)amino]propanoic acid dihydrochloride

• ChemBase ID: 240767
• Molecular Formular: C5H14Cl2N2O2
• Molecular Mass: 205.08286
• Monoisotopic Mass: 204.04323306
• SMILES: C(=O)(CCNCCN)O.Cl.Cl
• Canonical SMILES: NCCNCCC(=O)O.Cl.Cl
• InChI: InChI=1S/C5H12N2O2.2ClH/c6-2-4-7-3-1-5(8)9;;/h7H,1-4,6H2,(H,8,9);2*1H
• InChIKey: YRIGUBBGDPFIHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-aminoethyl)amino]propanoic acid dihydrochloride
• IUPAC Traditional name: 3-[(2-aminoethyl)amino]propanoic acid dihydrochloride
• Synonyms: 3-[(2-aminoethyl)amino]propanoic acid dihydrochloride

Database IDs

• MDL Number: MFCD22392212
• PubChem SID: 164296677
• PubChem CID: 71756626

CALCULATED PROPERTIES

• Acid pKa: 3.9130504
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.361044
• LogD (pH = 7.4): -3.8909495
• Log P: -3.7310202
• Molar Refractivity: 33.4272 cm^3
• Polarizability: 13.533871 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -4.136

Product Information

• Purity: 95%