2,6-diamino-5-nitrosopyrimidin-4-ol

• ChemBase ID: 91382
• Molecular Formular: C4H5N5O2
• Molecular Mass: 155.1148
• Monoisotopic Mass: 155.04432443
• SMILES: n1c(nc(c(c1O)N=O)N)N
• Canonical SMILES: O=Nc1c(N)nc(nc1O)N
• InChI: InChI=1S/C4H5N5O2/c5-2-1(9-11)3(10)8-4(6)7-2/h(H5,5,6,7,8,10)
• InChIKey: HVMRLFSFHWCUCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diamino-5-nitrosopyrimidin-4-ol
• IUPAC Traditional name: 2,6-diamino-5-nitrosopyrimidin-4-ol
• Synonyms: 2,4-Diamino-6-oxy-5-nitrosopyrimidine; 2,4-DIAMINO-6-HYDROXY-5-NITROSOPYRIMIDINE; 2,4-Diamino-6-hydroxy-5-nitrosopyrimidine; 2,6-Diamino-5-nitroso-4-pyrimidinol; 2,6-Diamino-5-nitro-4(3H)-pyrimidinone; NSC 44924; 2,6-Diamino-4-hydroxy-5-nitrosopyrimidine; 2,4-二氨基-6-羟基-5-亚硝基嘧啶

Database IDs

• CAS Number: 2387-48-6; 3346-23-4
• EC Number: 219-214-2
• MDL Number: MFCD00023263
• PubChem SID: 162078081
• PubChem CID: 75436

CALCULATED PROPERTIES

• Acid pKa: 10.925802
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.6822537
• LogD (pH = 7.4): 0.683581
• Log P: 0.6837274
• Molar Refractivity: 40.2504 cm^3
• Polarizability: 12.685985 Å^3
• Polar Surface Area: 127.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Hot Water
• Apperance: Red Rose Solid
• Melting Point: >360°C; >400°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05209086

MP Biomedicals Rare Chemical collection