CAS RN: 138219-98-4
4,4′-Bis(chloromethyl)-2,2′-bipyridyl
Product Availability
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3 package records0 with current stock1 grade group
- Product code: ICTB3572
- Purity/Analytical Methods: >98.0%(T)
138219-98-4 / 4-(chloromethyl)-2-[4-(chloromethyl)-2-pyridinyl]pyridine
Basic Information
CAS
138219-98-4
Multi CAS
No
Molecular Formula
C12H10Cl2N2
Molecular Weight
253.120000
Exact Mass
252.022104
SMILES
C1=CN=C(C=C1CCl)C2=NC=CC(=C2)CCl
InChI
InChI=1S/C12H10Cl2N2/c13-7-9-1-3-15-11(5-9)12-6-10(8-14)2-4-16-12/h1-6H,7-8H2
InChIKey
VZKSOWFFOHQARA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
66.58
TPSA
25.78
LogP / Solubility
WLOGP
3.62
MLOGP
3.19
XLogP3
2.3
Consensus LogP
3.04
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.67
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.69
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
Safety & Transport
Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H290 (100%): May be corrosive to metals [Warning Corrosive to Metals]
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P234, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P390, P405, P406, and P501
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