(2E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile hydrochloride

• ChemBase ID: 160049
• Molecular Formular: C11H13ClN2
• Molecular Mass: 208.68732
• Monoisotopic Mass: 208.07672611
• SMILES: Nc1c(cc(cc1C)/C=C/C#N)C.Cl
• Canonical SMILES: N#C/C=C/c1cc(C)c(c(c1)C)N.Cl
• InChI: InChI=1S/C11H12N2.ClH/c1-8-6-10(4-3-5-12)7-9(2)11(8)13;/h3-4,6-7H,13H2,1-2H3;1H/b4-3+
• InChIKey: DHBOHGCHPDMVOD-BJILWQEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile hydrochloride
• IUPAC Traditional name: (2E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile hydrochloride
• Synonyms: (2E)-3-(4-Amino-3,5-dimethylphenyl)-2-propenenitrile Hydrochloride; (E)-3-(4-Amino-3,5-dimethylphenyl)acrylonitrile Hydrochloride

Database IDs

• CAS Number: 661489-23-2
• PubChem SID: 162254184
• PubChem CID: 68291229

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5524635
• LogD (pH = 7.4): 2.5585406
• Log P: 2.5586185
• Molar Refractivity: 56.822 cm^3
• Polarizability: 20.20856 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol; Toluene
• Apperance: Pale Green Crystalline Solid

DETAILS

Toronto Research Chemicals - A607340

Can be used in the preparation of 5,6-substituted pyrimidines that can possibly inhibit HIV strains resistant to reverse transcriptase inhibitors.