4-[4-(ethylsulfanyl)-1,2,3,6-tetrahydro-1,3,5-triazin-1-yl]butanoic acid hydrobromide

• ChemBase ID: 10803
• Molecular Formular: C9H18BrN3O2S
• Molecular Mass: 312.22712
• Monoisotopic Mass: 311.03030983
• SMILES: N1=C(NCN(C1)CCCC(=O)O)SCC.Br
• Canonical SMILES: CCSC1=NCN(CN1)CCCC(=O)O.Br
• InChI: InChI=1S/C9H17N3O2S.BrH/c1-2-15-9-10-6-12(7-11-9)5-3-4-8(13)14;/h2-7H2,1H3,(H,10,11)(H,13,14);1H
• InChIKey: YORXBPPJBSMNMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(ethylsulfanyl)-1,2,3,6-tetrahydro-1,3,5-triazin-1-yl]butanoic acid hydrobromide
• IUPAC Traditional name: 4-[4-(ethylsulfanyl)-3,6-dihydro-2H-1,3,5-triazin-1-yl]butanoic acid hydrobromide
• Synonyms: 4-(4-Ethylsulfanyl-3,6-dihydro-2H-[1,3,5]triazin-1-yl)butyric acid hydrobromide

Database IDs

• MDL Number: MFCD00790881
• PubChem SID: 160974110
• PubChem CID: 2851559

CALCULATED PROPERTIES

• Acid pKa: 3.9243526
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.40664715
• LogD (pH = 7.4): -1.3453221
• Log P: -0.392128
• Molar Refractivity: 60.2416 cm^3
• Polarizability: 23.605387 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false