(3Z)-2-amino-3-[(3,4,5-trihydroxyphenyl)methylidene]prop-1-ene-1,1,3-tricarbonitrile

• ChemBase ID: 132456
• Molecular Formular: C13H8N4O3
• Molecular Mass: 268.22762
• Monoisotopic Mass: 268.05964014
• SMILES: c1c(cc(c(c1O)O)O)/C=C(\C#N)/C(=C(C#N)C#N)N
• Canonical SMILES: N#C/C(=C\c1cc(O)c(c(c1)O)O)/C(=C(C#N)C#N)N
• InChI: InChI=1S/C13H8N4O3/c14-4-8(12(17)9(5-15)6-16)1-7-2-10(18)13(20)11(19)3-7/h1-3,18-20H,17H2/b8-1+
• InChIKey: JKNOYWVMHPMBEL-UNXLUWIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-2-amino-3-[(3,4,5-trihydroxyphenyl)methylidene]prop-1-ene-1,1,3-tricarbonitrile
• IUPAC Traditional name: (3Z)-2-amino-3-[(3,4,5-trihydroxyphenyl)methylidene]prop-1-ene-1,1,3-tricarbonitrile
• Synonyms: 2-Amino-1,1,3-tricyano-4-(3′,4′,5′-trihydroxyphenyl)butadiene; Tyrphostin 51

Database IDs

• CAS Number: 126433-07-6
• MDL Number: MFCD00133903
• PubChem SID: 24278756; 162226733
• PubChem CID: 5328807

CALCULATED PROPERTIES

• Acid pKa: 6.9704657
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.12637085
• LogD (pH = 7.4): -0.41794407
• Log P: 0.14072172
• Molar Refractivity: 71.8824 cm^3
• Polarizability: 25.374443 Å^3
• Polar Surface Area: 158.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... CDK2(1017), EGFR(1956)

Product Information

• Purity: ≥98%
• Potency: 0.8 μM IC50

DETAILS

Sigma Aldrich - T7665

Biochem/physiol Actions
EGFR tyrosine kinase inhibitor.