2-(2,6-diaminohexanamido)acetic acid hydrochloride

• ChemBase ID: 104264
• Molecular Formular: C8H18ClN3O3
• Molecular Mass: 239.69982
• Monoisotopic Mass: 239.10366913
• SMILES: Cl.NCCCCC(N)C(=O)NCC(=O)O
• Canonical SMILES: NCCCCC(C(=O)NCC(=O)O)N.Cl
• InChI: InChI=1S/C8H17N3O3.ClH/c9-4-2-1-3-6(10)8(14)11-5-7(12)13;/h6H,1-5,9-10H2,(H,11,14)(H,12,13);1H
• InChIKey: DNTASJHHUSNMTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,6-diaminohexanamido)acetic acid hydrochloride
• IUPAC Traditional name: (2,6-diaminohexanamido)acetic acid hydrochloride
• Synonyms: LYS-GLY

Database IDs

• CAS Number: 40719-58-2
• PubChem SID: 162091435
• PubChem CID: 18950173

CALCULATED PROPERTIES

• Acid pKa: 3.6771429
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -6.7634726
• LogD (pH = 7.4): -5.145684
• Log P: -4.201539
• Molar Refractivity: 50.613 cm^3
• Polarizability: 20.304615 Å^3
• Polar Surface Area: 118.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02155286

Hydrochloride Crystalline