8-(1H-imidazol-1-yl)octanoic acid

• ChemBase ID: 104051
• Molecular Formular: C11H18N2O2
• Molecular Mass: 210.27282
• Monoisotopic Mass: 210.13682783
• SMILES: OC(=O)CCCCCCCn1ccnc1
• Canonical SMILES: OC(=O)CCCCCCCn1cncc1
• InChI: InChI=1S/C11H18N2O2/c14-11(15)6-4-2-1-3-5-8-13-9-7-12-10-13/h7,9-10H,1-6,8H2,(H,14,15)
• InChIKey: OUQGDTNNZRAKIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1H-imidazol-1-yl)octanoic acid
• IUPAC Traditional name: 8-(imidazol-1-yl)octanoic acid
• Synonyms: 8-(1H-imidazol-1-yl)octanoic acid; 1-(7-CARBOXYHEPTYL)IMIDAZOLE

Database IDs

• CAS Number: 68887-68-3
• PubChem SID: 162105853
• PubChem CID: 125737

CALCULATED PROPERTIES

• Acid pKa: 4.6553645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0721558
• LogD (pH = 7.4): 0.3594051
• Log P: 1.0076681
• Molar Refractivity: 57.8525 cm^3
• Polarizability: 22.31877 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

Product Information

• Purity: 98%; 99%

DETAILS

MP Biomedicals - 02154269

Purity: 99% Thromboxane synthetase inhibitor.