2-amino-6-(ethylamino)hexanoic acid; methane

• ChemBase ID: 168648
• Molecular Formular: C9H22N2O2
• Molecular Mass: 190.28318
• Monoisotopic Mass: 190.16812795
• SMILES: C(NCCCCC(N)C(=O)O)C.C
• Canonical SMILES: CCNCCCCC(C(=O)O)N.C
• InChI: InChI=1S/C8H18N2O2.CH4/c1-2-10-6-4-3-5-7(9)8(11)12;/h7,10H,2-6,9H2,1H3,(H,11,12);1H4
• InChIKey: HWJJFHZJDYLELA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(ethylamino)hexanoic acid; methane
• IUPAC Traditional name: 2-amino-6-(ethylamino)hexanoic acid; methane
• Synonyms: N6-Ethyl-D,L-lysine Dihydrobromide

Database IDs

• PubChem SID: 162262780
• PubChem CID: 71316634

CALCULATED PROPERTIES

• Acid pKa: 2.842087
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.3781238
• LogD (pH = 7.4): -4.424151
• Log P: -2.5502
• Molar Refractivity: 47.3327 cm^3
• Polarizability: 19.035328 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Off-White Solid
• Melting Point: 135-137°C

Safety Information

• Storage Condition: -20°C Freezer