2-carbamoyl-5-methoxybenzene-1-diazonium chloride

• ChemBase ID: 102440
• Molecular Formular: C8H8ClN3O2
• Molecular Mass: 213.62102
• Monoisotopic Mass: 213.03050419
• SMILES: [Cl-].COc1cc([N+]#N)c(cc1)C(=O)N
• Canonical SMILES: N#[N+]c1cc(OC)ccc1C(=O)N.[Cl-]
• InChI: InChI=1S/C8H7N3O2.ClH/c1-13-5-2-3-6(8(9)12)7(4-5)11-10;/h2-4H,1H3,(H-,9,12);1H
• InChIKey: LPTBOYZVJIBCPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-carbamoyl-5-methoxybenzene-1-diazonium chloride
• IUPAC Traditional name: 2-carbamoyl-5-methoxybenzenediazonium chloride
• Synonyms: FAST RED KL SALT PURE

Database IDs

• CAS Number: 86780-25-8
• PubChem SID: 162088438
• PubChem CID: 18991222

CALCULATED PROPERTIES

• Acid pKa: 8.874237
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8049663
• LogD (pH = 7.4): 2.3965912
• Log P: 0.5027083
• Molar Refractivity: 67.2457 cm^3
• Polarizability: 17.06084 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

Product Information

• Purity: Dye Content ~25%

DETAILS

MP Biomedicals - 02101681

Used in SGOT-
Transaminase.
Dye content: ~25%