sodium 2,4-dioxo-3-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-3-olate

• ChemBase ID: 138423
• Molecular Formular: C12H6NNaO3
• Molecular Mass: 235.17071
• Monoisotopic Mass: 235.02453734
• SMILES: c1cc2cccc3c2c(c1)c(=O)n(c3=O)[O-].[Na+]
• Canonical SMILES: [O-]n1c(=O)c2cccc3c2c(c1=O)ccc3.[Na+]
• InChI: InChI=1S/C12H6NO3.Na/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13(11)16;/h1-6H;/q-1;+1
• InChIKey: VBWKQEZAOAAGNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,4-dioxo-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaen-3-olate
• IUPAC Traditional name: sodium 2,4-dioxo-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaen-3-olate
• Synonyms: N-Hydroxynaphthalimide sodium salt; N,N-(1,8-Naphthalyl)hydroxylamine sodium salt; N,N-(1,8-Naphthalyl)hydroxylamine sodium salt; N-Hydroxynaphthalimide sodium salt; N-羟基-1,8-萘二甲酰亚胺 钠盐; N,N-(1,8-萘甲酰)羟胺 钠盐; N,N-(1,8-Naphthalyl)hydroxylamine 钠盐; N-羟基-1,8-萘二甲酰亚胺 钠盐

Database IDs

• CAS Number: 6207-89-2
• MDL Number: MFCD00006923
• Beilstein Number: 4282212
• PubChem SID: 24847468; 24886011; 162232679
• PubChem CID: 23689369

CALCULATED PROPERTIES

• Acid pKa: 7.48091
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6752226
• LogD (pH = 7.4): 1.4187741
• Log P: 1.679718
• Molar Refractivity: 56.4079 cm^3
• Polarizability: 21.977255 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%
• Grade: p.a.
• Quality: for the histochemical detection of Ca
• Empirical Formula (Hill Notation): C12H6NNaO3

DETAILS

Sigma Aldrich - 70330

Other Notes
Für den histochemischen Nachweis von Calcium1,2