![CAS 1236199-60-2 7-(5-(1,5-dichloropentan-3-yl)-1-Methyl-1H-benzo[d]iMidazol-2-yl)-N-hydroxyheptanaMide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1236199-60-2.gif)
CAS RN: 1236199-60-2
7-(5-(1,5-dichloropentan-3-yl)-1-Methyl-1H-benzo[d]iMidazol-2-yl)-N-hydroxyheptanaMide
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1236199-60-2
- Purity/Analytical Methods: >99.0%
1236199-60-2 / 7-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]-N-hydroxyheptanamide
Basic Information
CAS
1236199-60-2
Multi CAS
No
Molecular Formula
C19H28Cl2N4O2
Molecular Weight
415.400000
Exact Mass
414.158932
SMILES
CN1C2=C(C=C(C=C2)N(CCCl)CCCl)N=C1CCCCCCC(=O)NO
InChI
InChI=1S/C19H28Cl2N4O2/c1-24-17-9-8-15(25(12-10-20)13-11-21)14-16(17)22-18(24)6-4-2-3-5-7-19(26)23-27/h8-9,14,27H,2-7,10-13H2,1H3,(H,23,26)
InChIKey
GISXTRIGVCKQBX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
9
Fraction Csp3
0.58
Rotatable bonds
12
H-bond acceptors
5
H-bond donors
2
Molar refractivity
111.09
TPSA
70.39
LogP / Solubility
WLOGP
3.86
MLOGP
3.42
XLogP3
3.6
Consensus LogP
3.63
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7
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)
-2.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Acute Toxic
Health Hazard
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H340 (100%): May cause genetic defects [Danger Germ cell mutagenicity]
H350 (100%): May cause cancer [Danger Carcinogenicity]
H360 (100%): May damage fertility or the unborn child [Danger Reproductive toxicity]
Precautionary Statement Codes
P203, P264, P270, P280, P301+P316, P302+P352, P318, P321, P330, P332+P317, P362+P364, P405, and P501
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