acridine

• ChemBase ID: 74464
• Molecular Formular: C13H9N
• Molecular Mass: 179.21726
• Monoisotopic Mass: 179.07349929
• SMILES: n1c2ccccc2cc2ccccc12
• Canonical SMILES: c1ccc2c(c1)nc1c(c2)cccc1
• InChI: InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H
• InChIKey: DZBUGLKDJFMEHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acridine
• IUPAC Traditional name: acridine
• Synonyms: Acridine; 9-Azaanthracene; 2,3-Benzoquinoline; Acridine; 10-Azaanthracene; Benzo[b]quinoline; Dibenzo[b,e]pyridine; NSC 3408; 吖啶

Database IDs

• CAS Number: 260-94-6
• EC Number: 205-971-6
• MDL Number: MFCD00005025
• Beilstein Number: 120200
• Merck Index: 14122
• PubChem SID: 162039383; 24890478
• PubChem CID: 9215
• CHEBI ID: 36420
• CHEMBL: 39677
• Chemspider ID: 8860
• Wikipedia Title: Acridine

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8052485
• LogD (pH = 7.4): 3.4829233
• Log P: 3.5062275
• Molar Refractivity: 56.0575 cm^3
• Polarizability: 24.767927 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Yellow Solid
• Melting Point: 107 °C; 107-110 °C(lit.); 107-111°C; 108°C; 108-110°C; 30 - 180 °C
• Boiling Point: >= 250 °C at 1013.25 hPa; 346 °C; 346 °C(lit.); 346°C
• Flash Point: > 200 °C (Cleveland open cup ASTM D 92)
• Auto Ignition Point: > 500 °C at 1013.25 hPa
• Density: 1.005; 1.15 - 1.4 g/cm^3 at 20 °C
• Vapor Pressure: 1 mm Hg at 129 °C
• Absorption Wavelength: λmax 392 nm
• pKa: 5.60

Safety Information

• Storage Condition: Refrigerator; Room Temperature (15-30°C)
• RTECS: AR7175000
• European Hazard Symbols: Nature polluting (N); Toxic (T); X; Harmful (Xn)
• UN Number: 2713; UN2713
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Australian Hazchem: 2X
• Risk Statements: 20/21/22-37/38-41-51/53; 22; R:45
• Safety Statements: 22-36; 26-36/37/39-61; S:45-53
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 153
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H318-H315-H302-H312-H332-H335-H411-H401
• GHS Precautionary statements: P280-P273-P305+P351+P338-P337+P313
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2713 6.1/PG 3

Product Information

• Purity: 97%; 98+%
• Empirical Formula (Hill Notation): C13H9N

DETAILS

MP Biomedicals - 02150252

Crystalline
Free Base

Sigma Aldrich - A23609

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - A190900

A quinoline derivative used as manufacturing dyes and as intermediate for antileishmanial agents. A catabolic product of carbamazepine (C175840) metabolite.

REFERENCES

• Pathak, D. et al.: Pharma Chemica, 3, 239 (2011)
• Mathieu, O. et al.: Xenobiotica, 41, 91 (2011)
• Rubbo, S.D. et al.: Br. J. Exp. Pathol., 28, 1 (2011)