pentafluorophenyl 2-(pyrrolidin-1-yl)pyrimidine-5-carboxylate

• ChemBase ID: 96339
• Molecular Formular: C15H10F5N3O2
• Molecular Mass: 359.250816
• Monoisotopic Mass: 359.06931768
• SMILES: N1(c2ncc(cn2)C(=O)Oc2c(c(c(c(c2F)F)F)F)F)CCCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCCC1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C15H10F5N3O2/c16-8-9(17)11(19)13(12(20)10(8)18)25-14(24)7-5-21-15(22-6-7)23-3-1-2-4-23/h5-6H,1-4H2
• InChIKey: YXDSLCBLWCPTJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 2-(pyrrolidin-1-yl)pyrimidine-5-carboxylate
• IUPAC Traditional name: pentafluorophenyl 2-(pyrrolidin-1-yl)pyrimidine-5-carboxylate
• Synonyms: pentafluorophenyl 2-pyrrolidin-1-ylpyrimidine-5-carboxylate; Pentafluorophenyl 2-pyrrolidin-1-ylpyrimidine-5-carboxylate 97%

Database IDs

• CAS Number: 946409-38-7
• MDL Number: MFCD09817560
• PubChem SID: 162082988
• PubChem CID: 24229768

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6172853
• LogD (pH = 7.4): 3.6173077
• Log P: 3.617308
• Molar Refractivity: 77.5228 cm^3
• Polarizability: 27.495455 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-144°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%