2,6-diaminopyrimidin-4-ol

• ChemBase ID: 67467
• Molecular Formular: C4H6N4O
• Molecular Mass: 126.11664
• Monoisotopic Mass: 126.05416083
• SMILES: c1(nc(cc(n1)O)N)N
• Canonical SMILES: Nc1cc(O)nc(n1)N
• InChI: InChI=1S/C4H6N4O/c5-2-1-3(9)8-4(6)7-2/h1H,(H5,5,6,7,8,9)
• InChIKey: SWELIMKTDYHAOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diaminopyrimidin-4-ol
• IUPAC Traditional name: 2,6-diamino-4-pyrimidinol
• Synonyms: 2,4-Diamino-6-hydroxypyrimidine; 2,4-Diaminopyrimidin-6-ol; 2,6-diaminopyrimidin-4-ol; 2,6-Diamino-4-pyrimidinone; 2,4-Diamino-6-hydroxypyrimidine; 2,4-Diamino-6-hydroxypyrimidine; 2,6-Diamino-4-pyrimidinol; 2,6-Diamino-4-pyrimidinone; 2,6-DIAMINO-4-HYDROXYPYRIMIDINE; 2,4-二氨基-6-羟基嘧啶; 2,6-二氨基-4-嘧啶酮; 2,6-氨基-4-嘧啶醇; 2,4-二氨基-6-羟基嘧啶

Database IDs

• CAS Number: 56-04-4; 56-06-4
• EC Number: 200-254-4
• MDL Number: MFCD00006098
• Beilstein Number: 125006
• Merck Index: 142981
• PubChem SID: 24278824; 24859864; 162033202
• PubChem CID: 2944

CALCULATED PROPERTIES

• Acid pKa: 12.6039505
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.047525235
• LogD (pH = 7.4): -0.04402819
• Log P: -0.04398069
• Molar Refractivity: 34.677 cm^3
• Polarizability: 11.508427 Å^3
• Polar Surface Area: 98.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 285-286 °C (dec.)(lit.); 285-286°C dec.

Safety Information

• Storage Condition: 0°C; 2-8°C
• Storage Warning: IRRITANT; Irritant; Light Sensitive
• German water hazard class: 3
• TSCA Listed: false; 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ~96%; ~98%; ≥98.0% (NT); 95+%; 96%
• Grade: purum
• Empirical Formula (Hill Notation): C4H6N4O

DETAILS

MP Biomedicals - 02150835

Crystalline
Purity: ~98%
A selective inhibitor of GTP cyclohydrolase I, and a suppressor of nitric oxide synthase.

MP Biomedicals - 02150836

Crystalline
Purity: ~96%

MP Biomedicals - 05215923

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D19206

Packaging
25, 100 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. D19206.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.