cyclohexylmethyl 4-(N-octylcarbamimidoyl)benzoate hydrochloride

• ChemBase ID: 153899
• Molecular Formular: C23H37ClN2O2
• Molecular Mass: 409.00508
• Monoisotopic Mass: 408.25435611
• SMILES: CCCCCCCCNC(=N)c1ccc(cc1)C(=O)OCC1CCCCC1.Cl
• Canonical SMILES: CCCCCCCCNC(=N)c1ccc(cc1)C(=O)OCC1CCCCC1.Cl
• InChI: InChI=1S/C23H36N2O2.ClH/c1-2-3-4-5-6-10-17-25-22(24)20-13-15-21(16-14-20)23(26)27-18-19-11-8-7-9-12-19;/h13-16,19H,2-12,17-18H2,1H3,(H2,24,25);1H
• InChIKey: URYYYIJUCLTKBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexylmethyl 4-(N-octylcarbamimidoyl)benzoate hydrochloride
• IUPAC Traditional name: cyclohexylmethyl 4-(N-octylcarbamimidoyl)benzoate hydrochloride
• Synonyms: Cyclohexylmethyl 4-[imino(octylamino)methyl]benzoate hydrochloride; Suppressor of FK-506 1; SFK1

Database IDs

• CAS Number: 678997-25-6
• MDL Number: MFCD06412465
• PubChem SID: 24724612; 162248038
• PubChem CID: 16079010

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.976836
• LogD (pH = 7.4): 4.051265
• Log P: 6.391258
• Molar Refractivity: 122.553 cm^3
• Polarizability: 43.50131 Å^3
• Polar Surface Area: 62.18 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble12 mg/mL
• Apperance: solid

Safety Information

• Storage Condition: desiccated
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26-36
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C23H37ClN2O2

DETAILS

Sigma Aldrich - S5071

Biochem/physiol Actions
SFK1 interacts directly with yeast mitochodria. Induces cell death in low salt conditions and suppresses the ability of FK506 to inhibit cell growth in the presence of high levels of NaCl.