3-(pyrimidin-2-ylsulfanyl)propanoic acid

• ChemBase ID: 260003
• Molecular Formular: C7H8N2O2S
• Molecular Mass: 184.21562
• Monoisotopic Mass: 184.03064851
• SMILES: c1(ncccn1)SCCC(=O)O
• Canonical SMILES: OC(=O)CCSc1ncccn1
• InChI: InChI=1S/C7H8N2O2S/c10-6(11)2-5-12-7-8-3-1-4-9-7/h1,3-4H,2,5H2,(H,10,11)
• InChIKey: IXIVLKHHLBUYME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrimidin-2-ylsulfanyl)propanoic acid
• IUPAC Traditional name: 3-(pyrimidin-2-ylsulfanyl)propanoic acid
• Synonyms: 3-(pyrimidin-2-ylsulfanyl)propanoic acid

Database IDs

• MDL Number: MFCD09929628
• PubChem SID: 164315913
• PubChem CID: 9484413

CALCULATED PROPERTIES

• Acid pKa: 3.37464
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1876594
• LogD (pH = 7.4): -2.4518418
• Log P: 0.75362724
• Molar Refractivity: 46.2604 cm^3
• Polarizability: 17.70865 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.356

Product Information

• Purity: 95%