CAS RN: 1341761-16-7
4-(5-Bromopyrimidin-2-yl)thiomorpholine
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5 package records4 with current stock1 grade group
- Product code: starshine_CAS1341761-16-7
- Purity/Analytical Methods: >99.0%
1341761-16-7 / 4-(5-bromopyrimidin-2-yl)thiomorpholine
Basic Information
CAS
1341761-16-7
Multi CAS
No
Molecular Formula
C8H10BrN3S
Molecular Weight
260.160000
Exact Mass
258.977880
SMILES
C1CSCCN1C2=NC=C(C=N2)Br
InChI
InChI=1S/C8H10BrN3S/c9-7-5-10-8(11-6-7)12-1-3-13-4-2-12/h5-6H,1-4H2
InChIKey
REZKNBRYYCJBMD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
59.27
TPSA
29.02
LogP / Solubility
WLOGP
1.79
MLOGP
1.58
XLogP3
1.8
Consensus LogP
1.72
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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