CAS RN: 6298-72-2
1,4-bis(chloromethyl)-2,5-dimethylbenzene
Product Availability
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4 package records4 with current stock1 grade group
- Product code: LINB887118
6298-72-2 / 1,4-bis(chloromethyl)-2,5-dimethylbenzene
Basic Information
CAS
6298-72-2
Multi CAS
Yes
Molecular Formula
C10H12CL2
Molecular Weight
203.100000
Exact Mass
202.031606
InChI
InChI=1S/C10H12Cl2/c1-7-3-10(6-12)8(2)4-9(7)5-11/h3-4H,5-6H2,1-2H3
InChIKey
UYRPOMMBPQHVMN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
Molar refractivity
55.03
TPSA
0.0000
LogP / Solubility
WLOGP
3.78
MLOGP
3.33
XLogP3
3.4
Consensus LogP
3.5
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.36
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
