4-amino-2-(2-aminoethyl)butanoic acid dihydrochloride

• ChemBase ID: 235660
• Molecular Formular: C6H16Cl2N2O2
• Molecular Mass: 219.10944
• Monoisotopic Mass: 218.05888312
• SMILES: C(=O)(C(CCN)CCN)O.Cl.Cl
• Canonical SMILES: NCCC(C(=O)O)CCN.Cl.Cl
• InChI: InChI=1S/C6H14N2O2.2ClH/c7-3-1-5(2-4-8)6(9)10;;/h5H,1-4,7-8H2,(H,9,10);2*1H
• InChIKey: XRERBBNLORCGHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-(2-aminoethyl)butanoic acid dihydrochloride
• IUPAC Traditional name: 4-amino-2-(2-aminoethyl)butanoic acid dihydrochloride
• Synonyms: 4-amino-2-(2-aminoethyl)butanoic acid dihydrochloride

Database IDs

• MDL Number: MFCD22375219
• PubChem SID: 164291570
• PubChem CID: 71755559

CALCULATED PROPERTIES

• Acid pKa: 4.4854674
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -6.4885035
• LogD (pH = 7.4): -5.8350706
• Log P: -3.7581978
• Molar Refractivity: 38.2195 cm^3
• Polarizability: 15.365045 Å^3
• Polar Surface Area: 89.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.298

Product Information

• Purity: 95%