pyrimidine

• ChemBase ID: 102298
• Molecular Formular: C4H4N2
• Molecular Mass: 80.08796
• Monoisotopic Mass: 80.03744814
• SMILES: c1cncnc1
• Canonical SMILES: c1ccncn1
• InChI: InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H
• InChIKey: CZPWVGJYEJSRLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidine
• IUPAC Traditional name: pyrimidine
• Synonyms: m-Diazine; Pyrimidine; 1,3-Diazine; PYRIMIDINE; 嘧啶

Database IDs

• CAS Number: 289-95-2
• EC Number: 206-026-0
• MDL Number: MFCD00006059
• Beilstein Number: 103894
• Merck Index: 147987
• PubChem SID: 162089564; 24848029
• PubChem CID: 9260
• CHEBI ID: 16898
• CHEMBL: 15562
• Chemspider ID: 8903
• KEGG ID: C00396
• MeSH Name: pyrimidine
• Wikipedia Title: Pyrimidine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.04968487
• LogD (pH = 7.4): 0.04973482
• Log P: 0.049735457
• Molar Refractivity: 22.7223 cm^3
• Polarizability: 8.53602 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 19-22 °C(lit.); 20 - 22°C; 20-22°C
• Boiling Point: 123 - 124°C; 123-124 °C(lit.); 123-124°C
• Flash Point: 31°C(87°F); 34 °C; 93.2 °F
• Density: 1.016; 1.016 g cm^-3; 1.016 g/mL at 25 °C(lit.); 1.02 g/ml
• Refractive Index: 1.5040; n20/D 1.504(lit.)
• pKa: 1.10 (protonated pyrimidine)

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• Storage Warning: Hygroscopic
• RTECS: UV6263000
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• Safety Statements: 23-24/25
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: ≥98.0% (GC); 99%
• Grade: purum
• Empirical Formula (Hill Notation): C4H4N2

DETAILS

MP Biomedicals - 02101043

Free Base
1 ml = approx. 1.02 g

MP Biomedicals - 05217205

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 131695

Packaging
1, 5, 25 g in ampule