4-{2-[(3-iodophenyl)methylidene]hydrazin-1-yl}-6-(morpholin-4-yl)-N,N-diphenyl-1,3,5-triazin-2-amine

• ChemBase ID: 154061
• Molecular Formular: C26H24IN7O
• Molecular Mass: 577.41953
• Monoisotopic Mass: 577.10870642
• SMILES: c1ccc(cc1)N(c1ccccc1)c1nc(nc(n1)N1CCOCC1)N/N=C/c1cccc(c1)I
• Canonical SMILES: Ic1cccc(c1)/C=N/Nc1nc(nc(n1)N(c1ccccc1)c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C26H24IN7O/c27-21-9-7-8-20(18-21)19-28-32-24-29-25(33-14-16-35-17-15-33)31-26(30-24)34(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-13,18-19H,14-17H2,(H,29,30,31,32)
• InChIKey: JMEJTSRAQUFNOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(3-iodophenyl)methylidene]hydrazin-1-yl}-6-(morpholin-4-yl)-N,N-diphenyl-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-{2-[(3-iodophenyl)methylidene]hydrazin-1-yl}-6-(morpholin-4-yl)-N,N-diphenyl-1,3,5-triazin-2-amine
• Synonyms: 3-Iodobenzaldehyde[4-(diphenylamino)-6-(4-morpholinyl)-1,3,5-triazin-2-yl]hydrazone; Vacuolin-1

Database IDs

• CAS Number: 351986-85-1
• MDL Number: MFCD00321410
• PubChem SID: 162248200
• PubChem CID: 9661141

CALCULATED PROPERTIES

• Acid pKa: 10.144358
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 7.8397846
• LogD (pH = 7.4): 7.8479543
• Log P: 7.859505
• Molar Refractivity: 150.7074 cm^3
• Polarizability: 54.723145 Å^3
• Polar Surface Area: 78.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: >5 mg/mL; H2O: <2 mg/mL
• Apperance: white powder

Safety Information

• Storage Condition: desiccated
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C26H24IN7O

DETAILS

Sigma Aldrich - V7139

Biochem/physiol Actions
Vacuolin-1 alters the morphology of lysosomes, but not cell resealing