4-(6-chloropyrimidin-4-yl)thiomorpholine

• ChemBase ID: 279157
• Molecular Formular: C8H10ClN3S
• Molecular Mass: 215.7031
• Monoisotopic Mass: 215.02839602
• SMILES: c1(cc(ncn1)Cl)N1CCSCC1
• Canonical SMILES: Clc1ncnc(c1)N1CCSCC1
• InChI: InChI=1S/C8H10ClN3S/c9-7-5-8(11-6-10-7)12-1-3-13-4-2-12/h5-6H,1-4H2
• InChIKey: NDRVAVOINNYSNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-chloropyrimidin-4-yl)thiomorpholine
• IUPAC Traditional name: 4-(6-chloropyrimidin-4-yl)thiomorpholine
• Synonyms: 4-(6-chloropyrimidin-4-yl)thiomorpholine

Database IDs

• MDL Number: MFCD14611185
• PubChem SID: 164335067
• PubChem CID: 50743366

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9366944
• LogD (pH = 7.4): 1.9376059
• Log P: 1.9376174
• Molar Refractivity: 58.6906 cm^3
• Polarizability: 21.341026 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 1.464

Product Information

• Purity: 95%