ethyl (2S)-2,6-diaminohexanoate hydrochloride

• ChemBase ID: 288458
• Molecular Formular: C8H19ClN2O2
• Molecular Mass: 210.70166
• Monoisotopic Mass: 210.11350554
• SMILES: Cl.[C@H](N)(CCCCN)C(=O)OCC
• Canonical SMILES: NCCCC[C@@H](C(=O)OCC)N.Cl
• InChI: InChI=1S/C8H18N2O2.ClH/c1-2-12-8(11)7(10)5-3-4-6-9;/h7H,2-6,9-10H2,1H3;1H/t7-;/m0./s1
• InChIKey: SGEJVUZMEHMANQ-FJXQXJEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S)-2,6-diaminohexanoate hydrochloride
• IUPAC Traditional name: ethyl (2S)-2,6-diaminohexanoate hydrochloride
• Synonyms: Lys-OEt 2HCl

Database IDs

• CAS Number: 3844-53-9
• MDL Number: MFCD00039068
• PubChem SID: 180673989
• PubChem CID: 18600938

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

PROPERTIES

Product Information

• Purity: 98%