2-{[4-amino-5-(ethoxycarbonyl)pyrimidin-2-yl]sulfanyl}acetic acid

• ChemBase ID: 242290
• Molecular Formular: C9H11N3O4S
• Molecular Mass: 257.26634
• Monoisotopic Mass: 257.04702685
• SMILES: n1c(c(C(=O)OCC)cnc1SCC(=O)O)N
• Canonical SMILES: CCOC(=O)c1cnc(nc1N)SCC(=O)O
• InChI: InChI=1S/C9H11N3O4S/c1-2-16-8(15)5-3-11-9(12-7(5)10)17-4-6(13)14/h3H,2,4H2,1H3,(H,13,14)(H2,10,11,12)
• InChIKey: KXVUMCRNMDWQHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-amino-5-(ethoxycarbonyl)pyrimidin-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[4-amino-5-(ethoxycarbonyl)pyrimidin-2-yl]sulfanyl}acetic acid
• Synonyms: {[4-amino-5-(ethoxycarbonyl)pyrimidin-2-yl]thio}acetic acid

Database IDs

• CAS Number: 115102-54-0
• MDL Number: MFCD00435081
• PubChem SID: 164298200
• PubChem CID: 747275

CALCULATED PROPERTIES

• Acid pKa: 2.3059785
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1802036
• LogD (pH = 7.4): -2.1735277
• Log P: -0.13922715
• Molar Refractivity: 63.4472 cm^3
• Polarizability: 23.394724 Å^3
• Polar Surface Area: 115.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.373

Product Information

• Purity: 95%