6-amino-2-(2,6-diaminohexanamido)hexanoic acid dihydrochloride

• ChemBase ID: 104267
• Molecular Formular: C12H28Cl2N4O3
• Molecular Mass: 347.28172
• Monoisotopic Mass: 346.15384614
• SMILES: Cl.Cl.NCCCCC(N)C(=O)NC(CCCCN)C(=O)O
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)O)CCCCN)N.Cl.Cl
• InChI: InChI=1S/C12H26N4O3.2ClH/c13-7-3-1-5-9(15)11(17)16-10(12(18)19)6-2-4-8-14;;/h9-10H,1-8,13-15H2,(H,16,17)(H,18,19);2*1H
• InChIKey: LXQFWEBCTJENGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-(2,6-diaminohexanamido)hexanoic acid dihydrochloride
• IUPAC Traditional name: 6-amino-2-(2,6-diaminohexanamido)hexanoic acid dihydrochloride
• Synonyms: LYS-LYS

Database IDs

• CAS Number: 52123-30-5
• PubChem SID: 162091511
• PubChem CID: 19031621

CALCULATED PROPERTIES

• Acid pKa: 3.8534338
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -9.348163
• LogD (pH = 7.4): -7.1055927
• Log P: -3.9674253
• Molar Refractivity: 72.4191 cm^3
• Polarizability: 29.15804 Å^3
• Polar Surface Area: 144.46 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02155295

Dihydrochloride Crystalline