2-(pyrimidin-2-yl)pyrimidine

• ChemBase ID: 69613
• Molecular Formular: C8H6N4
• Molecular Mass: 158.16004
• Monoisotopic Mass: 158.05924621
• SMILES: c1(ncccn1)c1ncccn1
• Canonical SMILES: c1cnc(nc1)c1ncccn1
• InChI: InChI=1S/C8H6N4/c1-3-9-7(10-4-1)8-11-5-2-6-12-8/h1-6H
• InChIKey: HKOAFLAGUQUJQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrimidin-2-yl)pyrimidine
• IUPAC Traditional name: 2-(pyrimidin-2-yl)pyrimidine
• Synonyms: 2,2′-Dipyrimidyl; 2,2′-Bipyrimidine; 2,2'-Bipyrimidine; 2,2'-Bipyrimidine; 2,2′-二嘧啶; 2,2′-联嘧啶; 2,2'-二嘧啶

Database IDs

• CAS Number: 34671-83-5
• EC Number: 252-137-2
• MDL Number: MFCD00014600
• Beilstein Number: 607396
• PubChem SID: 24873511; 162035339
• PubChem CID: 123444

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1709169
• LogD (pH = 7.4): 1.1709172
• Log P: 1.1709172
• Molar Refractivity: 65.0726 cm^3
• Polarizability: 16.373837 Å^3
• Polar Surface Area: 51.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-116 °C(lit.); 112-116°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26; 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 96%; 97%
• Empirical Formula (Hill Notation): C8H6N4

DETAILS

Sigma Aldrich - 510556

Packaging
1 g in glass bottle

REFERENCES

• Versatile chelating ligand, complexing with, for example, copper, rare earth and platinum group metals.