5-ethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 104995
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: CCc1c[nH]c(=O)[nH]c1=O
• Canonical SMILES: CCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C6H8N2O2/c1-2-4-3-7-6(10)8-5(4)9/h3H,2H2,1H3,(H2,7,8,9,10)
• InChIKey: RHIULBJJKFDJPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-ethyl-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 2,4-Dihydroxy-5-ethylpyrimidine; 5-ETHYLURACIL; 5-Ethyluracil; Homothymine; 5-ethylpyrimidine-2,4(1H,3H)-dione; 5-乙基脲嘧啶; 2,4-二羟基-5-乙基嘧啶; 5-乙基尿嘧啶; 5-乙基脲

Database IDs

• CAS Number: 4212-49-1
• EC Number: 000-000-0
• MDL Number: MFCD00079187
• Beilstein Number: 119494
• PubChem SID: 24894638; 162092234
• PubChem CID: 73267

CALCULATED PROPERTIES

• Molar Refractivity: 34.9274 cm^3
• Polarizability: 13.29664 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.05093
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.015292575
• LogD (pH = 7.4): -0.024656283
• Log P: -0.015171845

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); 300 - 302°C; 308-310°C
• Hydrophobicity(logP): -0.028

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C6H8N2O2

DETAILS

MP Biomedicals - 02158015

(2,4-Dihydroxy-5-ethylpyrimidine)