4-(1-methylhydrazin-1-yl)-2-(trifluoromethyl)quinazoline

• ChemBase ID: 40029
• Molecular Formular: C10H9F3N4
• Molecular Mass: 242.2004696
• Monoisotopic Mass: 242.07793097
• SMILES: c1cccc2c1c(nc(n2)C(F)(F)F)N(N)C
• Canonical SMILES: CN(c1nc(nc2c1cccc2)C(F)(F)F)N
• InChI: InChI=1S/C10H9F3N4/c1-17(14)8-6-4-2-3-5-7(6)15-9(16-8)10(11,12)13/h2-5H,14H2,1H3
• InChIKey: UUJOZBHIVVREQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methylhydrazin-1-yl)-2-(trifluoromethyl)quinazoline
• IUPAC Traditional name: 4-(1-methylhydrazin-1-yl)-2-(trifluoromethyl)quinazoline
• Synonyms: 4-(1-Methylhydrazino)-2-(trifluoromethyl)-quinazoline; 4-(1-methylhydrazino)-2-(trifluoromethyl)quinazoline

Database IDs

• MDL Number: MFCD00793700
• PubChem SID: 162044792
• PubChem CID: 1471822

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.115645
• LogD (pH = 7.4): 3.1386476
• Log P: 3.138949
• Molar Refractivity: 68.2606 cm^3
• Polarizability: 21.518822 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138 °C; 136-138°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%