CAS RN: 61921-33-3
TRANS-4-NITROCINNAMOYL CHLORIDE
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS61921-33-3
- Purity/Analytical Methods: >99.0%
61921-33-3 / 3-(4-nitrophenyl)prop-2-enoyl chloride
Basic Information
CAS
61921-33-3
Multi CAS
Yes
Molecular Formula
C9H6CLNO3
Molecular Weight
211.600000
Exact Mass
211.003621
InChI
InChI=1S/C9H6ClNO3/c10-9(12)6-3-7-1-4-8(5-2-7)11(13)14/h1-6H
InChIKey
RUPXNPWALFDXJD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
52.99
TPSA
60.21
LogP / Solubility
WLOGP
2.37
MLOGP
2.09
XLogP3
3.1
Consensus LogP
2.52
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
Class (SILICOS-IT)
Poorly 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)
-2.33
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
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- Product Code: starshine_CAS61926-22-5
- Purity/Analytical method: >99.0%
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