6-amino(2H10)hexanoic acid hydrochloride

• ChemBase ID: 159900
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: NCCCCCC(=O)O.Cl
• Canonical SMILES: NCCCCCC(=O)O.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c7-5-3-1-2-4-6(8)9;/h1-5,7H2,(H,8,9);1H
• InChIKey: AENOKLOQCCSDAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino(^2H₁₀)hexanoic acid hydrochloride
• IUPAC Traditional name: 6-amino(^2H₁₀)hexanoic acid hydrochloride
• Synonyms: 6-Aminohexanoic Acid-d10 Hydrochloride; 6-Aminocaproic Acid-d10 Hydrochloride; ε-Aminocaproic Acid-d10 Hydrochloride

Database IDs

• PubChem SID: 162254035
• PubChem CID: 71313172

CALCULATED PROPERTIES

• Acid pKa: 4.72614
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.050338
• LogD (pH = 7.4): -1.9963912
• Log P: -1.9971552
• Molar Refractivity: 34.6598 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A603017

Labelled ε-Aminocaproic Acid. Used in the preparatiom of esters of 6-aminohexanoic acid as antibacterial agents. EACA is reported to inhibit chymotrypsin, Factor VIIa, lysine carbo xy peptidase, plasmin, and plasminogen activator.

REFERENCES

• Dolezal, P., et al.: Pharm. Res., 10, 1015 (1993)
• Vavrova, K., et al.: Curr. Med. Chem., 12, 2273 (1993)
• Holas, T., et al.: Bioorg. Med. Chem., 14, 7671 (1993)