Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
24451-15-8 / ethyl 2-(4-bromoanilino)-2-oxoacetate
Basic Information
CAS
24451-15-8
Multi CAS
No
Molecular Formula
C10H10BrNO3
Molecular Weight
272.090000
Exact Mass
270.984410
SMILES
CCOC(=O)C(=O)NC1=CC=C(C=C1)Br
InChI
InChI=1S/C10H10BrNO3/c1-2-15-10(14)9(13)12-8-5-3-7(11)4-6-8/h3-6H,2H2,1H3,(H,12,13)
InChIKey
RWWFLEVLFXJHIB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.4
TPSA
55.4
LogP / Solubility
WLOGP
1.95
MLOGP
1.73
XLogP3
2.2
Consensus LogP
1.96
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.29
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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7,8-dimethoxycoumarin
- CAS RN: 2445-80-9
- Product Code: starshine_CAS2445-80-9
- Purity/Analytical method: >99.0%
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