2,6-diamino-4-chloropyrimidin-1-ium-1-olate

• ChemBase ID: 121797
• Molecular Formular: C4H5ClN4O
• Molecular Mass: 160.5617
• Monoisotopic Mass: 160.01518848
• SMILES: [n+]1(c(nc(cc1N)Cl)N)[O-]
• Canonical SMILES: Clc1cc(N)[n+](c(n1)N)[O-]
• InChI: InChI=1S/C4H5ClN4O/c5-2-1-3(6)9(10)4(7)8-2/h1H,6H2,(H2,7,8)
• InChIKey: CFHPTZFRFWGDPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diamino-4-chloropyrimidin-1-ium-1-olate
• IUPAC Traditional name: 2,6-diamino-4-chloropyrimidin-1-ium-1-olate
• Synonyms: 2,6-diamino-4-chloropyrimidine 1-oxide; 2,6-Diamino-4-chloropyrimidine 1-oxide; 2,6-二氨基-4-氯嘧啶-1-氧化物

Database IDs

• CAS Number: 35139-67-4
• MDL Number: MFCD00134274
• PubChem SID: 162216150; 24862419
• PubChem CID: 1551525

CALCULATED PROPERTIES

• Acid pKa: 13.853769
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5718826
• LogD (pH = 7.4): 0.57214373
• Log P: 0.5721472
• Molar Refractivity: 39.7171 cm^3
• Polarizability: 13.419087 Å^3
• Polar Surface Area: 90.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C4H5ClN4O

DETAILS

Sigma Aldrich - 364231

Packaging
5 g in glass bottle