ethyl 2,6-diaminohexanoate dihydrochloride

• ChemBase ID: 85752
• Molecular Formular: C8H20Cl2N2O2
• Molecular Mass: 247.1626
• Monoisotopic Mass: 246.09018325
• SMILES: O=C(C(N)CCCCN)OCC.Cl.Cl
• Canonical SMILES: NCCCCC(C(=O)OCC)N.Cl.Cl
• InChI: InChI=1S/C8H18N2O2.2ClH/c1-2-12-8(11)7(10)5-3-4-6-9;;/h7H,2-6,9-10H2,1H3;2*1H
• InChIKey: DZIYAIZKJOHVQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,6-diaminohexanoate dihydrochloride
• IUPAC Traditional name: ethyl 2,6-diaminohexanoate dihydrochloride
• Synonyms: ethyl 2,6-diaminohexanoate dihydrochloride

Database IDs

• CAS Number: 5721-12-0
• MDL Number: MFCD00173767
• PubChem SID: 162072868
• PubChem CID: 2738124

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.104594
• LogD (pH = 7.4): -3.1117005
• Log P: -0.20790999
• Molar Refractivity: 47.3272 cm^3
• Polarizability: 19.28551 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true