CAS RN: 1240598-14-4
2-BroMo-5-Methyloxazole-4-carbaldehyde
Product Availability
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4 package records1 with current stock1 grade group
- Product code: starshine_CAS1240598-14-4
- Purity/Analytical Methods: >99.0%
1240598-14-4 / 2-bromo-5-methyl-1,3-oxazole-4-carbaldehyde
Basic Information
CAS
1240598-14-4
Multi CAS
No
Molecular Formula
C5H4BrNO2
Molecular Weight
189.990000
Exact Mass
188.942540
SMILES
CC1=C(N=C(O1)Br)C=O
InChI
InChI=1S/C5H4BrNO2/c1-3-4(2-8)7-5(6)9-3/h2H,1H3
InChIKey
XUUBBNUSESANLQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
34.33
TPSA
43.1
LogP / Solubility
WLOGP
1.56
MLOGP
1.37
XLogP3
1.6
Consensus LogP
1.51
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.31
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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- Product Code: starshine_CAS1240602-39-4
- Purity/Analytical method: >99.0%
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