9H-purine

• ChemBase ID: 69704
• Molecular Formular: C5H4N4
• Molecular Mass: 120.11206
• Monoisotopic Mass: 120.04359615
• SMILES: [nH]1cnc2ncncc12
• Canonical SMILES: c1ncc2c(n1)nc[nH]2
• InChI: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
• InChIKey: KDCGOANMDULRCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-purine; 7H-purine
• IUPAC Traditional name: 9H-purine; purine
• Synonyms: 7H-Imidazol[4,5-d]pyrimidine; Purine; 7H-Imidazo(4,5-d)pyrimidine; Purine; 7H-咪唑[4,5-d]嘧啶; 嘌呤

Database IDs

• CAS Number: 120-73-0
• EC Number: 204-421-2
• MDL Number: MFCD00079221
• Beilstein Number: 3200
• PubChem SID: 162035429; 24898231; 24887991; 24898673
• PubChem CID: 1044
• CHEBI ID: 17258
• CHEMBL: 302239
• Chemspider ID: 1015
• KEGG ID: C15587
• MeSH Name: Purine
• Wikipedia Title: Purine

CALCULATED PROPERTIES

• Acid pKa: 9.310989
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.36142012
• LogD (pH = 7.4): -0.34404686
• Log P: -0.3390018
• Molar Refractivity: 33.2056 cm^3
• Polarizability: 12.214205 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214°C; 214-217 °C(lit.); 215-217 °C; 216-217°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT
• RTECS: UO7450000
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥98%; ≥98.5% (HPLC); 95+%; 98%
• Grade: puriss.
• Empirical Formula (Hill Notation): C5H4N4

DETAILS

MP Biomedicals - 02102759

Free Base
Crystalline

Sigma Aldrich - P1655

包装
在氩气下包装

Sigma Aldrich - P55805

Packaging
1 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. P55805.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.