CAS RN: 29509-92-0
4-CHLORO-6-METHYL-2-PHENYL-PYRIMIDINE
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS29509-92-0
- Purity/Analytical Methods: >99.0%
29509-92-0 / 4-chloro-6-methyl-2-phenylpyrimidine
Basic Information
CAS
29509-92-0
Multi CAS
No
Molecular Formula
C11H9CLN2
Molecular Weight
204.650000
Exact Mass
204.045426
InChI
InChI=1S/C11H9ClN2/c1-8-7-10(12)14-11(13-8)9-5-3-2-4-6-9/h2-7H,1H3
InChIKey
MOLLLUIWZOISLC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
12
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
57.22
TPSA
25.78
LogP / Solubility
WLOGP
3.11
MLOGP
2.73
XLogP3
3.2
Consensus LogP
3.01
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
Class (SILICOS-IT)
Poorly 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)
-1.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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