methyl 2,6-diaminohexanoate hydrochloride

• ChemBase ID: 133128
• Molecular Formular: C7H17ClN2O2
• Molecular Mass: 196.67508
• Monoisotopic Mass: 196.09785547
• SMILES: COC(=O)C(CCCCN)N.Cl
• Canonical SMILES: COC(=O)C(CCCCN)N.Cl
• InChI: InChI=1S/C7H16N2O2.ClH/c1-11-7(10)6(9)4-2-3-5-8;/h6H,2-5,8-9H2,1H3;1H
• InChIKey: FORVAIDSGSLRPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,6-diaminohexanoate hydrochloride
• IUPAC Traditional name: methyl 2,6-diaminohexanoate hydrochloride
• Synonyms: L-Lysine methyl ester dihydrochloride

Database IDs

• CAS Number: 26348-70-9
• EC Number: 247-625-7
• MDL Number: MFCD00039067
• PubChem SID: 24896262; 162227405
• PubChem CID: 16219550

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.4617057
• LogD (pH = 7.4): -3.468673
• Log P: -0.56471795
• Molar Refractivity: 42.5786 cm^3
• Polarizability: 17.447567 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C