disodium 2-aminopyrimidine-4,6-bis(olate)

• ChemBase ID: 143572
• Molecular Formular: C4H3N3Na2O2
• Molecular Mass: 171.06506
• Monoisotopic Mass: 171.00206491
• SMILES: c1c(nc(nc1[O-])N)[O-].[Na+].[Na+]
• Canonical SMILES: [O-]c1cc([O-])nc(n1)N.[Na+].[Na+]
• InChI: InChI=1S/C4H5N3O2.2Na/c5-4-6-2(8)1-3(9)7-4;;/h1H,(H4,5,6,7,8,9);;/q;2*+1/p-2
• InChIKey: QHRRIAAAWSMBSS-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-aminopyrimidine-4,6-bis(olate)
• IUPAC Traditional name: disodium 2-aminopyrimidine-4,6-bis(olate)
• Synonyms: Sodium 2-aminopyrimidine-4,6-bis(olate); 2-Amino-4,6-dihydroxypyrimidine sodium salt; 2-Amino-4,6-dihydroxypyrimidine disodium salt; 2-氨基-4,6-二羟基嘧啶 钠盐; 2-氨基-4,6-二羟基嘧啶 二钠盐

Database IDs

• MDL Number: MFCD18632574
• PubChem SID: 162237790
• PubChem CID: 14766147

CALCULATED PROPERTIES

• Acid pKa: 12.035489
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.48137408
• LogD (pH = 7.4): 0.48136994
• Log P: 0.48137993
• Molar Refractivity: 53.0581 cm^3
• Polarizability: 10.497042 Å^3
• Polar Surface Area: 97.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Empirical Formula (Hill Notation): C4H3N3Na2O2

DETAILS

Sigma Aldrich - 725013

Packaging
1, 5 g in glass bottle