2-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]propanedinitrile

• ChemBase ID: 153582
• Molecular Formular: C14H13BrN2O
• Molecular Mass: 305.16982
• Monoisotopic Mass: 304.02112505
• SMILES: CC(C)(C)c1cc(cc(c1O)Br)C=C(C#N)C#N
• Canonical SMILES: N#CC(=Cc1cc(Br)c(c(c1)C(C)(C)C)O)C#N
• InChI: InChI=1S/C14H13BrN2O/c1-14(2,3)11-5-9(4-10(7-16)8-17)6-12(15)13(11)18/h4-6,18H,1-3H3
• InChIKey: ABBADGFSRBWENF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]propanedinitrile
• IUPAC Traditional name: 2-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]propanedinitrile
• Synonyms: Tyrphostin AG 1024; AG-1024

Database IDs

• CAS Number: 65678-07-1
• MDL Number: MFCD02179365
• PubChem SID: 162247721
• PubChem CID: 2044

CALCULATED PROPERTIES

• Acid pKa: 6.8217545
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.162719
• LogD (pH = 7.4): 3.5137196
• Log P: 4.182804
• Molar Refractivity: 75.3624 cm^3
• Polarizability: 27.87925 Å^3
• Polar Surface Area: 67.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble; ethanol: insoluble
• Apperance: yellow solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Pharmacology Properties

• Target: IGF-1R

Product Information

• Purity: ≥98%
• Salt Data: Free Base
• Potency: 0.4 μM IC50
• Empirical Formula (Hill Notation): C14H13BrN2O

DETAILS

Sigma Aldrich - T6068

Biochem/physiol Actions
IGF-1 receptor inhibitor