4-hydrazinyl-2-(trifluoromethyl)quinazoline

• ChemBase ID: 39750
• Molecular Formular: C9H7F3N4
• Molecular Mass: 228.1738896
• Monoisotopic Mass: 228.0622809
• SMILES: c1cccc2c1c(nc(n2)C(F)(F)F)NN
• Canonical SMILES: NNc1nc(nc2c1cccc2)C(F)(F)F
• InChI: InChI=1S/C9H7F3N4/c10-9(11,12)8-14-6-4-2-1-3-5(6)7(15-8)16-13/h1-4H,13H2,(H,14,15,16)
• InChIKey: OBZZCRXGECYMPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydrazinyl-2-(trifluoromethyl)quinazoline
• IUPAC Traditional name: 4-hydrazinyl-2-(trifluoromethyl)quinazoline
• Synonyms: 4-Hydrazino-2-(trifluoromethyl)quinazoline; [2-(Trifluoromethyl)quinazolin-4-yl]hydrazine; 4-Hydrazino-2-(trifluoromethyl)-1,3-benzodiazine

Database IDs

• CAS Number: 154136-31-9
• MDL Number: MFCD00793693
• PubChem SID: 161003057
• PubChem CID: 1475464

CALCULATED PROPERTIES

• Acid pKa: 18.786215
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9636443
• LogD (pH = 7.4): 2.972397
• Log P: 2.9725099
• Molar Refractivity: 54.4553 cm^3
• Polarizability: 19.706985 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258 - 261 °C; 258-261°C
• Hydrophobicity(logP): 2.475

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%