pentafluorophenyl 1-{thieno[3,2-d]pyrimidin-4-yl}piperidine-4-carboxylate

• ChemBase ID: 100248
• Molecular Formular: C18H12F5N3O2S
• Molecular Mass: 429.363796
• Monoisotopic Mass: 429.05703874
• SMILES: s1c2c(ncnc2N2CCC(CC2)C(=O)Oc2c(c(c(c(c2F)F)F)F)F)cc1
• Canonical SMILES: O=C(C1CCN(CC1)c1ncnc2c1scc2)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C18H12F5N3O2S/c19-10-11(20)13(22)15(14(23)12(10)21)28-18(27)8-1-4-26(5-2-8)17-16-9(3-6-29-16)24-7-25-17/h3,6-8H,1-2,4-5H2
• InChIKey: ACHDGBINGBLWHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 1-{thieno[3,2-d]pyrimidin-4-yl}piperidine-4-carboxylate
• IUPAC Traditional name: pentafluorophenyl 1-{thieno[3,2-d]pyrimidin-4-yl}piperidine-4-carboxylate
• Synonyms: Pentafluorophenyl 1-(thieno[3,2-d]pyrimidin-4-yl)piperidine-4-carboxylate

Database IDs

• CAS Number: 916766-92-2
• MDL Number: MFCD09702415
• PubChem SID: 162086364
• PubChem CID: 24229711

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.597124
• LogD (pH = 7.4): 4.6044903
• Log P: 4.6045847
• Molar Refractivity: 94.4431 cm^3
• Polarizability: 35.333225 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-104.5°C

Safety Information

• Storage Warning: Harmful