2-amino-4-(trifluoromethyl)pyrimidin-5-yl propanoate

• ChemBase ID: 295636
• Molecular Formular: C8H8F3N3O2
• Molecular Mass: 235.1632296
• Monoisotopic Mass: 235.05686117
• SMILES: CCC(=O)Oc1cnc(nc1C(F)(F)F)N
• Canonical SMILES: CCC(=O)Oc1cnc(nc1C(F)(F)F)N
• InChI: InChI=1S/C8H8F3N3O2/c1-2-5(15)16-4-3-13-7(12)14-6(4)8(9,10)11/h3H,2H2,1H3,(H2,12,13,14)
• InChIKey: YSLSKDYZRAAMKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(trifluoromethyl)pyrimidin-5-yl propanoate
• IUPAC Traditional name: 2-amino-4-(trifluoromethyl)pyrimidin-5-yl propanoate
• Synonyms: 2-Amino-4-(trifluoromethyl)pyrimidine-5-carboxylic acid ethyl ester; Ethyl 2-amino-4-(trifluoromethyl)pyrimidine-5-carboxylate; 2-氨基-4-三氟甲基嘧啶-5-羧酸乙酯

Database IDs

• CAS Number: 149771-09-5
• MDL Number: MFCD00052070
• PubChem SID: 180681167
• PubChem CID: 42552777

CALCULATED PROPERTIES

• Acid pKa: 16.566021
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4710602
• LogD (pH = 7.4): 1.4710908
• Log P: 1.4710912
• Molar Refractivity: 48.7297 cm^3
• Polarizability: 17.474628 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179-180°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%