4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylic acid

• ChemBase ID: 105197
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: CC(=C)C1CCC(=CC1)C(=O)O
• Canonical SMILES: CC(=C)C1CCC(=CC1)C(=O)O
• InChI: InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)
• InChIKey: CDSMSBUVCWHORP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylic acid
• IUPAC Traditional name: perillic acid
• Synonyms: PERILLIC ACID

Database IDs

• CAS Number: 7694-45-3
• EC Number: 231-709-5
• PubChem SID: 162093289
• PubChem CID: 1256

CALCULATED PROPERTIES

• Acid pKa: 4.9914436
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7860719
• LogD (pH = 7.4): 0.03294759
• Log P: 2.4115052
• Molar Refractivity: 48.1975 cm^3
• Polarizability: 18.445261 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 02159029

Purity: 95%
Inhibitor of isoprenylation of p21^ras and other small G proteins.

REFERENCES

• Crowell, P.L., et al., J. Biol. Chem. , 266 : 17679 (1991).