ethyl pyrimidine-5-carboxylate

• ChemBase ID: 147111
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: CCOC(=O)c1cncnc1
• Canonical SMILES: CCOC(=O)c1cncnc1
• InChI: InChI=1S/C7H8N2O2/c1-2-11-7(10)6-3-8-5-9-4-6/h3-5H,2H2,1H3
• InChIKey: YCWDQAKDVQNVAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl pyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl pyrimidine-5-carboxylate
• Synonyms: Ethyl 5-pyrimidinecarboxylate; Ethyl 5-pyrimidinecarboxylate; Ethyl pyriMidine-5-carboxylate; 5-嘧啶甲酸乙酯

Database IDs

• CAS Number: 40929-50-8
• MDL Number: MFCD03094043
• PubChem SID: 162241302; 24874719
• PubChem CID: 4223810

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4100197
• LogD (pH = 7.4): 0.41002035
• Log P: 0.41002038
• Molar Refractivity: 39.4962 cm^3
• Polarizability: 14.847789 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 103 °C/12 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.16 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.495(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C7H8N2O2

DETAILS

Sigma Aldrich - 549738

Packaging
1, 5 g in glass bottle