2-[(4-methylpyrimidin-2-yl)sulfanyl]acetic acid

• ChemBase ID: 110631
• Molecular Formular: C7H8N2O2S
• Molecular Mass: 184.21562
• Monoisotopic Mass: 184.03064851
• SMILES: Cc1nc(SCC(=O)O)ncc1
• Canonical SMILES: OC(=O)CSc1nccc(n1)C
• InChI: InChI=1S/C7H8N2O2S/c1-5-2-3-8-7(9-5)12-4-6(10)11/h2-3H,4H2,1H3,(H,10,11)
• InChIKey: CGMJQRAIQBSTCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methylpyrimidin-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4-methylpyrimidin-2-yl)sulfanyl]acetic acid
• Synonyms: 2-Carboxymethylthio-4-methylpyrimidine; 2-(CARBOXYMETHYLMERCAPTO)-4-METHYLPYRIMIDINE; 2-羧基甲基硫代-4-甲基嘧啶

Database IDs

• CAS Number: 46118-95-0
• EC Number: 256-253-4
• MDL Number: MFCD00023244
• Beilstein Number: 150424
• PubChem SID: 162090515
• PubChem CID: 98782

CALCULATED PROPERTIES

• Acid pKa: 3.4916952
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6211601
• LogD (pH = 7.4): -2.7900693
• Log P: 0.18873827
• Molar Refractivity: 46.2509 cm^3
• Polarizability: 17.636587 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-193°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05215774

MP Biomedicals Rare Chemical collection