2,6-diaminohexanoic acid; 2-(acetyloxy)benzoic acid

• ChemBase ID: 172454
• Molecular Formular: C15H22N2O6
• Molecular Mass: 326.34498
• Monoisotopic Mass: 326.14778643
• SMILES: c1cccc(c1C(=O)O)OC(=O)C.NCCCCC(N)C(=O)O
• Canonical SMILES: CC(=O)Oc1ccccc1C(=O)O.NCCCCC(C(=O)O)N
• InChI: InChI=1S/C9H8O4.C6H14N2O2/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;7-4-2-1-3-5(8)6(9)10/h2-5H,1H3,(H,11,12);5H,1-4,7-8H2,(H,9,10)
• InChIKey: JJBCTCGUOQYZHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diaminohexanoic acid; 2-(acetyloxy)benzoic acid
• IUPAC Traditional name: aspirin; lysine
• Synonyms: 2-(Acetyloxy)benzoate Lysine; Acelysin; Acelysine; Acetylsalicylic Acid DL-Lysine Salt; Delgesic; Egicalm; Vetalgina; DL-Lysine Acetylsalicylate

Database IDs

• CAS Number: 62952-06-1
• PubChem SID: 164228364
• PubChem CID: 9905405

CALCULATED PROPERTIES

• Acid pKa: 3.4147992
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.83532584
• LogD (pH = 7.4): -2.1610374
• Log P: 1.2380897
• Molar Refractivity: 44.4466 cm^3
• Polarizability: 17.147835 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: 140-142°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - L488500

Non-steroidal anti-inflammatory drugs (NSAIDs) may inhibit cancer growth. Water soluble, injectable aspirin derivative.Analgesic; antipyretic; anti-inflammatory.

REFERENCES

• Korttila, K., et al.: Br. J. Anaesth, 52, 613 (1980)
• Diaz, C., et al.: Clin. Ther., 4, 121 (1980)
• Wolff, F., et al.: Arch. Gynecol., 233, 15 (1980)
• Bretagne, J.-F., et al.: Gastroenterol. Clin. Biol., 8, 28 (1980)