ethyl 1-(2-sulfanylpyrimidin-4-yl)piperidine-4-carboxylate

• ChemBase ID: 80546
• Molecular Formular: C12H17N3O2S
• Molecular Mass: 267.34728
• Monoisotopic Mass: 267.1041478
• SMILES: n1c(ccnc1S)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1ccnc(n1)S
• InChI: InChI=1S/C12H17N3O2S/c1-2-17-11(16)9-4-7-15(8-5-9)10-3-6-13-12(18)14-10/h3,6,9H,2,4-5,7-8H2,1H3,(H,13,14,18)
• InChIKey: GUPOQUPYDPCAOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2-sulfanylpyrimidin-4-yl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(2-sulfanylpyrimidin-4-yl)piperidine-4-carboxylate
• Synonyms: Ethyl 1-(2-thiopyrimidin-4-yl)piperidine-4-carboxylate

Database IDs

• MDL Number: MFCD09998729
• PubChem SID: 162067666
• PubChem CID: 24217991

CALCULATED PROPERTIES

• Acid pKa: 9.304183
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0999246
• LogD (pH = 7.4): 2.0948634
• Log P: 2.1000428
• Molar Refractivity: 73.3198 cm^3
• Polarizability: 27.543098 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant