{4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl}bis(2-chloroethyl)amine dihydrochloride

• ChemBase ID: 104581
• Molecular Formular: C23H30Cl5N3O
• Molecular Mass: 541.7688
• Monoisotopic Mass: 539.083151
• SMILES: Cl.Cl.COc1cc2c(NC(C)CCCN(CCCl)CCCl)c3c(cc(Cl)cc3)nc2cc1
• Canonical SMILES: ClCCN(CCCl)CCCC(Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C.Cl.Cl
• InChI: InChI=1S/C23H28Cl3N3O.2ClH/c1-16(4-3-11-29(12-9-24)13-10-25)27-23-19-7-5-17(26)14-22(19)28-21-8-6-18(30-2)15-20(21)23;;/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,27,28);2*1H
• InChIKey: JETDZFFCRPFPDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl}bis(2-chloroethyl)amine dihydrochloride
• IUPAC Traditional name: quinacrine mustard dihydrochloride
• Synonyms: Quinacrine mustard dihydrochloride; 2-Methoxy-6-chloro-9-(4-bis[β-chloroethyl]amino-1-methylbutylamino)acridine dihydrochloride; 9-[4-(Bis(2-chloroethyl)amino)-1-methylbutylamino]-6-chloro-2-methoxyacridine dihydrochloride; 2-Methoxy-6-chloro-9-[4-bis( β-chloroethyl)amino-1-methyl-butylamino]acridine; QUINACRINE MUSTARD DIHYDROCHLORIDE; 氮芥喹丫因 二盐酸盐

Database IDs

• CAS Number: 4213-45-0
• EC Number: 224-140-9
• MDL Number: MFCD00043254
• Beilstein Number: 3819822
• PubChem SID: 24853492; 162092785; 24899329
• PubChem CID: 20193

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8562865
• LogD (pH = 7.4): 4.74257
• Log P: 5.7669005
• Molar Refractivity: 128.1538 cm^3
• Polarizability: 51.69156 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 150°C

Safety Information

• Storage Condition: -20°C
• RTECS: AR7580000
• European Hazard Symbols: Nature polluting (N); Toxic (T); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 46-23/25-42/43; R:40-43-51/53
• Safety Statements: 53-22-36/37/39-45; S:45-29/35-36/37/39
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317-H331-H334-H361
• GHS Precautionary statements: P261-P280-P301 + P310-P311
• 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
• RID/ADR: UN 2811 6.1/PG 2
• Storage Temperature: -20°C

Product Information

• Purity: ≥90%; ≥85% (HPLC); ≥90% (calc. based on dry substance, N)
• Grade: for fluorescence
• Impurities: ≤7% water
• Empirical Formula (Hill Notation): C23H28Cl3N3O · 2HCl

DETAILS

MP Biomedicals - 02156478

Dihydrochloride
Purity: >90%

Sigma Aldrich - 22535

Other Notes
Fluorescent probe for labeling chromosomal DNA1; Covalent modification - measurement of sequence specificity with Taq DNA polymerase2