sodium 4-hydroxy-17-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene-5-carboxylate

• ChemBase ID: 151992
• Molecular Formular: C17H10NNaO3
• Molecular Mass: 299.25597
• Monoisotopic Mass: 299.05583747
• SMILES: c1ccc2c(c1)c1ccc3cc(c(cc3c1[nH]2)O)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)c1cc2ccc3c(c2cc1O)[nH]c1c3cccc1.[Na+]
• InChI: InChI=1S/C17H11NO3.Na/c19-15-8-12-9(7-13(15)17(20)21)5-6-11-10-3-1-2-4-14(10)18-16(11)12;/h1-8,18-19H,(H,20,21);/q;+1/p-1
• InChIKey: BQXPRKCURGJKAI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-hydroxy-17-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene-5-carboxylate
• IUPAC Traditional name: sodium 4-hydroxy-17-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene-5-carboxylate
• Synonyms: Benzacylic acid sodium salt; Sodium 2-hydroxybenzo[a]carbazole-3-carboxylate; 2-Hydroxybenzo[a]carbazole-3-carboxylic acid sodium salt; 2-羟基苯并[a]咔唑-3-羧酸钠; 苯并咔唑-2,3-酸 钠盐; 2-羟基苯并[a]咔唑-3-羧酸 钠盐

Database IDs

• CAS Number: 352523-30-9
• MDL Number: MFCD00082246
• PubChem SID: 24878873; 162246138
• PubChem CID: 23712134

CALCULATED PROPERTIES

• Acid pKa: 2.4701543
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.173551
• LogD (pH = 7.4): 0.57183516
• Log P: 4.08438
• Molar Refractivity: 89.9966 cm^3
• Polarizability: 33.4883 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 22-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥90% (HPLC)
• Grade: technical
• Empirical Formula (Hill Notation): C17H10NNaO3

DETAILS

Sigma Aldrich - 54608

Packaging
100 g in poly bottle