CAS RN: 790271-11-3
(2E)-3-(3-CHLORO-4-ISOBUTOXY-5-METHOXYPHENYL)ACRYLIC ACID
- Product code: SSC-188245
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 |
790271-11-3 / (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoic acid
Basic Information
CAS
790271-11-3
Multi CAS
Yes
Molecular Formula
C14H17CLO4
Molecular Weight
284.730000
Exact Mass
284.081537
InChI
InChI=1S/C14H17ClO4/c1-9(2)8-19-14-11(15)6-10(4-5-13(16)17)7-12(14)18-3/h4-7,9H,8H2,1-3H3,(H,16,17)/b5-4+
InChIKey
YTYZKOPTJUDXGV-SNAWJCMRSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
75.01
TPSA
55.76
LogP / Solubility
WLOGP
3.48
MLOGP
3.07
XLogP3
3.8
Consensus LogP
3.45
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.12
Class (SILICOS-IT)
Slightly 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)
-1.99
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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