Basic information
- CAS
4213-45-0- Standard SMILES
COc1ccc2nc3cc(Cl)ccc3c(NC(C)CCCN(CCCl)CCCl)c2c1.Cl.Cl- InChIKey
JETDZFFCRPFPDH-UHFFFAOYSA-N- Molecular formula
- C23H30Cl5N3O
- Average molar mass
- 541.8 g/mol
- Monoisotopic mass
- 539.083151
Names & identifiers
- Preferred name
- Quinacrine mustard dihydrochloride
- IUPAC
- 1-N,1-N-bis(2-chloroethyl)-4-N-(6-chloro-2-methoxyacridin-9-yl)pentane-1,4-diamine;dihydrochloride
- English name
- Quinacrine mustard dihydrochloride
- Molecular formula
- C23H30Cl5N3O
- Molecular weight
- 541.77
Names & synonyms
Quinacrine mustard dihydrochloride4213-45-0Atabrine mustard dihydrochlorideICR 10Quinacrine mustard 2HClRCB69HPY0XMepacrine mustard dihydrochlorideNSC 3424Quinacrine mustard (dihydrochloride)N4-(6-Chloro-2-methoxyacridin-9-yl)-N1,N1-bis(2-chloroethyl)pentane-1,4-diamine dihydrochloride1-N,1-N-bis(2-chloroethyl)-4-N-(6-chloro-2-methoxyacridin-9-yl)pentane-1,4-diamine;dihydrochloride1,4-Pentanediamine, N1,N1-bis(2-chloroethyl)-N4-(6-chloro-2-methoxy-9-acridinyl)-, hydrochloride (1:2)
Show more names
icr10quinacrinemustardQuinacrine mustard dihydrochloride 90%QUINACRINE MUSTARD DIHYDROCHLORIDE 90+%QUINACRINE MUSTARD DIHYDROCHLORIDE, FOR FLUORESCENCE9-(4-bis(2-chloroethyl)amino-1-methylbutylamino)-6-chloro-2-methoxyacridine9-(4-bis(2-chloroethyl)amino-1-methylbutylamino)-6-chloro-2-methoxy-acridin
Quinacrine mustard (hydrochloride)CCRIS 1090EINECS 224-140-9AI3-26376MFCD00043254UNII-RCB69HPY0X1,4-Pentanediamine, N',N'-bis(2-chloroethyl)-N4-(6-chloro-2-methoxy-9-acridinyl)-, 2HCl2-Methoxy-6-chloro-9-(3-(ethyl-2-chloroethyl)aminopropylamino)acridine dihydrochloride
Properties
Computed structural properties
- Topological polar surface area
- 37.4 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 11
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 494
Physicochemical properties
- storage temp.
- 20 °C · −20°C
- solubility
- Chloroform: soluble
- form
- A crystalline solid
- color
- Light yellow to yellow
- Water Solubility
- Water: soluble
- ex/em
- 423 nm; · λex 423 nm; λem 503 nm
- BRN
- 3819822 · 3819822
- 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
- SMILES
- C1(NC(C)CCCN(CCCl)CCCl)C2C=CC(Cl)=CC=2N=C2C=CC(OC)=CC=12.Cl.Cl
- CAS DataBase Reference
- 4213 · 4213-45-0
- FDA UNII
- 69 HPY0X · RCB69HPY0X
- EPA Substance Registry System
- 1 · 1,4-Pentanediamine, N1,N1-bis(2-chloroethyl)-N4-(6-chloro-2-methoxy-9-acridinyl)-, dihydrochloride (4213-45-0)
- UNSPSC Code
- 12352101 · 12352101
- NACRES
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P203, P233, P260, P261, P264, P270, P271, P272, P280, P284, P301+P316, P302+P352, P304+P340, P316, P318, P321, P330, P333+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- AR7580000
- ridadr
- 3249
- risk_code
- 46-23/25-42/43
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS08
- hazard_code
- T
- safety_code
- 53-22-36/37/39-45
- hazard_class
- 6.1(b)
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- Hazard statements
- H301+H331-H317-H334-H361
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,4-Pentanediamine, N1,N1-bis(2-chloroethyl)-N4-(6-chloro-2-methoxy-9-acridinyl)-, hydrochloride (1:2): ACTIVE
Applications
DescriptionQuinacrine mustard is a fluorescent DNA-intercalating agent. It selectively binds to adenine-thymine (AT) base pairs over guanine-cytosine (GC) base pairs. Quinacrine mustard has been used to label metaphase chromosomes for karyotyping by autoradiography. It displays excitation/emission maxima of 425/480 nm, respectively.
UsesQuinacrine mustard dihydrochloride is a fluorescent probe.
Suppliers31 total
江苏生康迈翔科技有限公司18217475093 · [email protected]
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
江苏艾康生物医药研发有限公司025-5885952 15955137747 · [email protected]
上海安化生物技术有限公司021-61263375 18168859245
上海遐瑞医药科技有限公司+86 21 61551611
无锡亚肽生物科技有限公司0510-83583050 13771062561 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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