N-[(4-hydroxy-2-iodo-5-methoxyphenyl)methyl]nonanamide

• ChemBase ID: 155538
• Molecular Formular: C17H26INO3
• Molecular Mass: 419.29771
• Monoisotopic Mass: 419.0957417
• SMILES: CCCCCCCCC(=O)NCc1cc(c(cc1I)O)OC
• Canonical SMILES: CCCCCCCCC(=O)NCc1cc(OC)c(cc1I)O
• InChI: InChI=1S/C17H26INO3/c1-3-4-5-6-7-8-9-17(21)19-12-13-10-16(22-2)15(20)11-14(13)18/h10-11,20H,3-9,12H2,1-2H3,(H,19,21)
• InChIKey: AAORACFZMYMFCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-hydroxy-2-iodo-5-methoxyphenyl)methyl]nonanamide
• IUPAC Traditional name: N-[(4-hydroxy-2-iodo-5-methoxyphenyl)methyl]nonanamide
• Synonyms: 6-Iodonordihydrocapsaicin

Database IDs

• CAS Number: 859171-97-4
• MDL Number: MFCD09878233
• PubChem SID: 162249676; 24895913
• PubChem CID: 5149140

CALCULATED PROPERTIES

• Acid pKa: 9.27643
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.753444
• LogD (pH = 7.4): 4.7478223
• Log P: 4.7535167
• Molar Refractivity: 98.0147 cm^3
• Polarizability: 38.15762 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ~44 mg/mL; H2O: insoluble
• Apperance: white solid

Safety Information

• Storage Condition: protect from light
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... TRPV1(7442)

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C17H26INO3

DETAILS

Sigma Aldrich - I0909

Biochem/physiol Actions
TRPV1 (V1) vanilloid receptor antagonist.