6-acetamidohexanoic acid

• ChemBase ID: 158923
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: C(CCCCC(=O)O)NC(=O)C
• Canonical SMILES: OC(=O)CCCCCNC(=O)C
• InChI: InChI=1S/C8H15NO3/c1-7(10)9-6-4-2-3-5-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
• InChIKey: WDSCBUNMANHPFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-acetamidohexanoic acid
• IUPAC Traditional name: 6-acetamidohexanoic acid
• Synonyms: 6-Acetamidohexanoic acid; 6-(Acetylamino)hexanoic Acid; 6-Acetamidocaproic Acid; Acemin; Acetaminocaproic Acid; Acexamic Acid; CY 153; N-Acetyl-6-aminohexanoic Acid; AACA; N-Acetyl-ε-aminocaproic Αcid; NSC 12945; ε-Acetamidocaproic Acid; 6-Acetamidohexanoic Acid; 6-乙酰氨基己酸

Database IDs

• CAS Number: 57-08-9
• EC Number: 200-310-8
• MDL Number: MFCD00004424
• Merck Index: 1445
• PubChem SID: 162253058
• PubChem CID: 2005

CALCULATED PROPERTIES

• Acid pKa: 4.676865
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.79689837
• LogD (pH = 7.4): -2.5747423
• Log P: 0.08618232
• Molar Refractivity: 44.1036 cm^3
• Polarizability: 17.246698 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-106°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%

DETAILS

Toronto Research Chemicals - A158410

6-Acetamidohexanoic acid is used after oral administration of an antiulcer agent, zinc acexamate (ZAC) for treatment of gastric ulcer or small bowel inflammation.

REFERENCES

• Chiou, W., et al.: J. Pharmacokinet. Biopharm., 6, 539 (1978)
• Davies, B., et al.: Pharm. Res., 10, 1093 (1978)
• Choi, Y., et al.: Br. J. Pharmacol., 153, 1568 (1978)
• Choi, Y., et al.: Xenobiotica, 41, 409 (1978)