{3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl}(2-chloroethyl)amine dihydrochloride

• ChemBase ID: 104180
• Molecular Formular: C19H23Cl4N3O
• Molecular Mass: 451.21742
• Monoisotopic Mass: 449.05952309
• SMILES: Cl.Cl.COc1cc2c(NCCCNCCCl)c3ccc(Cl)cc3nc2cc1
• Canonical SMILES: ClCCNCCCNc1c2cc(OC)ccc2nc2c1ccc(c2)Cl.Cl.Cl
• InChI: InChI=1S/C19H21Cl2N3O.2ClH/c1-25-14-4-6-17-16(12-14)19(23-9-2-8-22-10-7-20)15-5-3-13(21)11-18(15)24-17;;/h3-6,11-12,22H,2,7-10H2,1H3,(H,23,24);2*1H
• InChIKey: LMEMIKWTNPWYMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl}(2-chloroethyl)amine dihydrochloride
• IUPAC Traditional name: {3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl}(2-chloroethyl)amine dihydrochloride
• Synonyms: 6-Chloro-9-[3-(2-chloroethylamino)propylamino]-2-methoxyacridine dihydrochloride; Acridine Mutagen ICR 191; 6-Chloro-9-[3-(2-chloroethylamino)-propylamino]-2-methoxyacridine; ICR 191 ACRIDINE MUTAGEN

Database IDs

• CAS Number: 17070-45-0
• EC Number: 241-129-4
• MDL Number: MFCD00013320
• Beilstein Number: 8176205
• PubChem SID: 162091620; 24896042
• PubChem CID: 104809

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9761367
• LogD (pH = 7.4): 1.1149863
• Log P: 3.7854252
• Molar Refractivity: 104.4524 cm^3
• Polarizability: 42.521236 Å^3
• Polar Surface Area: 46.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C, Desiccate, Protect from light
• RTECS: AR7678000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 45-46-26/27/28
• Safety Statements: 53-36/37/39-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330-H350
• GHS Precautionary statements: P201-P260-P264-P280-P284-P302 + P350
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Suitability: suitable for Ames test in Salmonella and E. coli (Frameshift mutagenic standard)
• Empirical Formula (Hill Notation): C19H21Cl2N3O · 2HCl

DETAILS

MP Biomedicals - 02155004

(6-Chloro-9-[3-(2-chloroethylamino)- propylamino]-2-methoxyacridine) Dihydrochloride Mutagenic standard for the Ames test in Salmonella and E. coli.

Sigma Aldrich - 01652

Other Notes
Used in an improved bacterial test system for the detection and classification of mutagens and carcinogens1

REFERENCES

• Ames, B.N., et al., Proc. Nat. Acad. Sci. USA, 70: 782,