6-(methoxymethyl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase ID: 295501
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: COCc1cc(=O)[nH]c(=S)[nH]1
• Canonical SMILES: COCc1cc(=O)[nH]c(=S)[nH]1
• InChI: InChI=1S/C6H8N2O2S/c1-10-3-4-2-5(9)8-6(11)7-4/h2H,3H2,1H3,(H2,7,8,9,11)
• InChIKey: YNVMVIUSRGXSEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methoxymethyl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: 6-(methoxymethyl)-2-sulfanylidene-1,3-dihydropyrimidin-4-one
• Synonyms: 4-Hydroxy-6-methoxymethylpyrimidine-2-thiol; 6-Methoxymethyl-2-thiouracil; 4-羟基-6-6-甲氧基甲基-2-硫代尿嘧啶

Database IDs

• CAS Number: 175205-07-9
• MDL Number: MFCD00052620
• PubChem SID: 180681032
• PubChem CID: 704896

CALCULATED PROPERTIES

• Acid pKa: 8.0717535
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.16828156
• LogD (pH = 7.4): -0.24991672
• Log P: -0.16713217
• Molar Refractivity: 46.0742 cm^3
• Polarizability: 17.310518 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217-220°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%