CAS RN: 1268246-12-3
methyl 4-(2-chloro-4-hydroxystyryl)benzoate
- Product code: SSC-034046
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: ≥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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1268246-12-3 / methyl 4-[(E)-2-(2-chloro-4-hydroxyphenyl)ethenyl]benzoate
Basic Information
CAS
1268246-12-3
Multi CAS
No
Molecular Formula
C16H13ClO3
Molecular Weight
288.720000
Exact Mass
288.055322
SMILES
COC(=O)C1=CC=C(C=C1)/C=C/C2=C(C=C(C=C2)O)Cl
InChI
InChI=1S/C16H13ClO3/c1-20-16(19)13-6-3-11(4-7-13)2-5-12-8-9-14(18)10-15(12)17/h2-10,18H,1H3/b5-2+
InChIKey
ATGFXXLXIGQIDG-GORDUTHDSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
79.83
TPSA
46.53
LogP / Solubility
WLOGP
4
MLOGP
3.53
XLogP3
4.3
Consensus LogP
3.94
Log S (ESOL)
-4.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.22
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
4-((4-Chlorobenzylidene)amino)benzenesulfonamide
- CAS RN: 1268249-72-4
- Product Code: SSC-034049
-
Acetamide, 2-(1,1-dimethylethoxy)-N-methoxy-N-methyl-
- CAS RN: 1268252-59-0
- Product Code: starshine_CAS1268252-59-0
- Purity/Analytical method: >99.0%
-
2-methyl-2-(trifluoromethylsulfonamido)propyl methacrylate
- CAS RN: 1268257-44-8
- Product Code: SSC-034051
-
2-amino-N-[3-[[2-(4-methyl-1-piperazinyl)-4-(phenylmethoxy)-5-pyrimidinyl]thio]phenyl]
- CAS RN: 1268273-90-0
- Product Code: starshine_CAS1268273-90-0
- Purity/Analytical method: >99.0%
-
tert-Butyl 12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carboxylate
- CAS RN: 1268334-76-4
- Product Code: starshine_CAS1268334-76-4
- Purity/Analytical method: >99.0%
-
![CAS 1268273-90-0 2-amino-N-[3-[[2-(4-methyl-1-piperazinyl)-4-(phenylmethoxy)-5-pyrimidinyl]thio]phenyl] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1268273-90-0.gif)
![CAS 1268334-76-4 tert-Butyl 12-oxo-3,7,11-triazaspiro[5.6]dodecane-3-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1268334-76-4.gif)
