CAS RN: 7451-53-8
(4-BROMOPHENYL)-CARBAMIC ACID ETHYL ESTER
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250710 | 1g / 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS7451-53-8
- Purity/Analytical Methods: >99.0%
7451-53-8 / ethyl N-(4-bromophenyl)carbamate
Basic Information
CAS
7451-53-8
Multi CAS
Yes
Molecular Formula
BC9H10O2Rn
Molecular Weight
244.080000
Exact Mass
242.989490
InChI
InChI=1S/C9H10BrNO2/c1-2-13-9(12)11-8-5-3-7(10)4-6-8/h3-6H,2H2,1H3,(H,11,12)
InChIKey
ZETBYFYOBYYVOE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
54.79
TPSA
38.33
LogP / Solubility
WLOGP
3.02
MLOGP
2.66
XLogP3
3
Consensus LogP
2.89
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
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)
-2.07
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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