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: 5g
- Available purity: ＞95%
- 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 |
|---|---|---|---|---|
| 5g | ＞95% | 0 Out of Stock | Hong Kong | Inquiry |
29582-39-6 / 4-(4-chlorophenyl)-4-oxobut-2-enoic acid
Basic Information
CAS
29582-39-6
Multi CAS
Yes
Molecular Formula
C10H7CLO3
Molecular Weight
210.610000
Exact Mass
210.008372
InChI
InChI=1S/C10H7ClO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-6H,(H,13,14)/b6-5+
InChIKey
VQVQEUFKSRHRCT-AATRIKPKSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.56
TPSA
54.37
LogP / Solubility
WLOGP
2.16
MLOGP
1.91
XLogP3
2.2
Consensus LogP
2.09
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.18
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)
-2.47
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
Customers Also Viewed
-
-
N,N-DIMETHYLFORMAMIDE SULFUR TRIOXIDE COMPLEX
- CAS RN: 29584-42-7
- Product Code: starshine_CAS29584-42-7
- Purity/Analytical method: >99.0%
-
-
PENTACYCLO[5.4.0(2,6).0(3,10).0(5,9)]UNDECANE-8,11-DIONE
- CAS RN: 2958-72-7
- Product Code: starshine_CAS2958-72-7
- Purity/Analytical method: >99.0%
-
Naphthalene,decahydro-2-methyl-
- CAS RN: 2958-76-1
- Product Code: starshine_CAS2958-76-1
- Purity/Analytical method: >99.0%
-
![CAS 2958-72-7 PENTACYCLO[5.4.0(2,6).0(3,10).0(5,9)]UNDECANE-8,11-DIONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2958-72-7.gif)
