2-amino-3-[(4-hydroxyphenyl)methylidene]prop-1-ene-1,1,3-tricarbonitrile

• ChemBase ID: 105294
• Molecular Formular: C13H8N4O
• Molecular Mass: 236.22882
• Monoisotopic Mass: 236.0698109
• SMILES: NC(=C(C#N)C#N)/C(=C\c1ccc(O)cc1)/C#N
• Canonical SMILES: N#C/C(=C/c1ccc(cc1)O)/C(=C(C#N)C#N)N
• InChI: InChI=1S/C13H8N4O/c14-6-10(13(17)11(7-15)8-16)5-9-1-3-12(18)4-2-9/h1-5,18H,17H2
• InChIKey: DXVJRTIPBNBLLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-[(4-hydroxyphenyl)methylidene]prop-1-ene-1,1,3-tricarbonitrile
• IUPAC Traditional name: 2-amino-3-[(4-hydroxyphenyl)methylidene]prop-1-ene-1,1,3-tricarbonitrile
• Synonyms: 3-Amino-2,4-dicyano-5-[4'-hydroxyphenyl]penta-2,4-dienonitrile; TYRPHOSTIN A48

Database IDs

• PubChem SID: 162105874
• PubChem CID: 16220048

CALCULATED PROPERTIES

• Acid pKa: 7.3698344
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.74206585
• LogD (pH = 7.4): 0.43424875
• Log P: 0.7478524
• Molar Refractivity: 67.9206 cm^3
• Polarizability: 24.083614 Å^3
• Polar Surface Area: 117.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C, Protect from light

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02159679

Purity: 99%