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CAS 17070-45-0 6-CHLORO-9-[3-(2-CHLOROETHYLAMINO)PROPYLAMINO]-2-METHOXYACRIDINE DIHYDROCHLORIDE molecular structure lightbox
CAS RN: 17070-45-0

6-CHLORO-9-[3-(2-CHLOROETHYLAMINO)PROPYLAMINO]-2-METHOXYACRIDINE DIHYDROCHLORIDE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250219 100mg In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS17070-45-0
  • Purity/Analytical Methods: >99.0%
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17070-45-0 / N-(2-chloroethyl)-N'-(6-chloro-2-methoxyacridin-9-yl)propane-1,3-diamine;hydrochloride

Standard CAS: 17070-45-0 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
17070-45-0
Multi CAS
No
Molecular Formula
C19H22Cl3N3O
Molecular Weight
414.800000
Exact Mass
413.082845
SMILES
COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NCCCNCCCl.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

Physical Properties

Melting Point
520 to 523 °F (decomposes) (NTP, 1992)
Physical Description
Icr 191 appears as yellow crystalline or chunky solid. (NTP, 1992)
State
Solid
Storage Conditions
STORAGE PRECAUTIONS: You should keep this material in a tightly closed container under an inert atmosphere, and store it in a freezer. (NTP, 1992)

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
14
Fraction Csp3
0.32
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
2
Molar refractivity
114.76
TPSA
46.18

LogP / Solubility

WLOGP
5.1
MLOGP
4.52
XLogP3
5.1
Consensus LogP
4.91
Log S (ESOL)
-5.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.55
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Acute Toxic Health Hazard
Signal
Danger
GHS Hazard Statements
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral] H310 (100%): Fatal in contact with skin [Danger Acute toxicity, dermal] H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation] H350 (100%): May cause cancer [Danger Carcinogenicity]
Precautionary Statement Codes
P203, P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P318, P320, P321, P330, P361+P364, P403+P233, P405, and P501

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