2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid hydrochloride

• ChemBase ID: 237857
• Molecular Formular: C11H12ClF3N2O2
• Molecular Mass: 296.6733896
• Monoisotopic Mass: 296.05393997
• SMILES: c12c(C(F)(F)F)nc(nc1CCC(C2)C(=O)O)C.Cl
• Canonical SMILES: Cc1nc2CCC(Cc2c(n1)C(F)(F)F)C(=O)O.Cl
• InChI: InChI=1S/C11H11F3N2O2.ClH/c1-5-15-8-3-2-6(10(17)18)4-7(8)9(16-5)11(12,13)14;/h6H,2-4H2,1H3,(H,17,18);1H
• InChIKey: AQFMIHXKUJNSPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid hydrochloride
• Synonyms: 2-methyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD22375285
• PubChem SID: 164293767
• PubChem CID: 71756027

CALCULATED PROPERTIES

• Acid pKa: 3.6321702
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5149641
• LogD (pH = 7.4): -0.98651344
• Log P: 2.3846753
• Molar Refractivity: 56.2467 cm^3
• Polarizability: 20.68411 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 1.342

Product Information

• Purity: 95%