2-(pyrimidin-2-ylsulfanyl)propanoic acid

• ChemBase ID: 262017
• Molecular Formular: C7H8N2O2S
• Molecular Mass: 184.21562
• Monoisotopic Mass: 184.03064851
• SMILES: c1(SC(C(=O)O)C)ncccn1
• Canonical SMILES: CC(C(=O)O)Sc1ncccn1
• InChI: InChI=1S/C7H8N2O2S/c1-5(6(10)11)12-7-8-3-2-4-9-7/h2-5H,1H3,(H,10,11)
• InChIKey: BQWWSBHXZPBHMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08753438
• PubChem SID: 164317927
• PubChem CID: 23535283

CALCULATED PROPERTIES

• Acid pKa: 3.1720743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2585989
• LogD (pH = 7.4): -2.36609
• Log P: 0.887268
• Molar Refractivity: 46.1533 cm^3
• Polarizability: 17.710722 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 0.382

Product Information

• Purity: 95%