4-chloro-2-(methylsulfanyl)pyrimidin-5-yl propanoate

• ChemBase ID: 295821
• Molecular Formular: C8H9ClN2O2S
• Molecular Mass: 232.68726
• Monoisotopic Mass: 232.00732622
• SMILES: CCC(=O)Oc1cnc(nc1Cl)SC
• Canonical SMILES: CCC(=O)Oc1cnc(nc1Cl)SC
• InChI: InChI=1S/C8H9ClN2O2S/c1-3-6(12)13-5-4-10-8(14-2)11-7(5)9/h4H,3H2,1-2H3
• InChIKey: LZLUKXBYRYLZOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(methylsulfanyl)pyrimidin-5-yl propanoate
• IUPAC Traditional name: 4-chloro-2-(methylsulfanyl)pyrimidin-5-yl propanoate
• Synonyms: 4-Chloro-2-(methylthio)pyrimidine-5-carboxylic acid ethyl ester; Ethyl 4-chloro-2-(methylmercapto)pyrimidine-5-carboxylate; Ethyl 4-chloro-2-(methylthio)pyrimidine-5-carboxylate; 4-氯-2-甲基硫代嘧啶-5-羧酸乙酯

Database IDs

• CAS Number: 5909-24-0
• EC Number: 227-619-0
• MDL Number: MFCD00006085
• PubChem SID: 180681352
• PubChem CID: 42552838

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4887516
• LogD (pH = 7.4): 2.4887571
• Log P: 2.4887574
• Molar Refractivity: 57.0526 cm^3
• Polarizability: 21.780056 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-63°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38-43
• Safety Statements: 24-26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H317-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%