CAS RN: 13991-36-1
(E)-4-Bromocrotonic Acid
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-050403
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 5g, 10g, 25g, 100g, 500g, 1000g
- Available purity: ≥96%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥96% | 5 In Stock | Shenzhen | Inquiry |
| 1g | -- | 4 In Stock | Shanghai | Inquiry |
| 5g | -- | 1 In Stock | Shanghai | Inquiry |
| 5g | ≥96% | 1 In Stock | Hong Kong | Inquiry |
| 10g | -- | 0 Out of Stock | Hong Kong | Inquiry |
| 10g | ≥96% | 0 Out of Stock | Hong Kong | Inquiry |
| 25g | -- | 0 Out of Stock | Beijing | Inquiry |
| 25g | ≥96% | 0 Out of Stock | Hong Kong | Inquiry |
| 100g | -- | 0 Out of Stock | Beijing | Inquiry |
| 100g | ≥96% | 0 Out of Stock | Shanghai | Inquiry |
| 500g | -- | 0 Out of Stock | Beijing | Inquiry |
| 500g | ≥96% | 0 Out of Stock | Shenzhen | Inquiry |
| 1000g | -- | 0 Out of Stock | Beijing | Inquiry |
13991-36-1 / (E)-4-bromobut-2-enoic acid
Basic Information
CAS
13991-36-1
Multi CAS
No
Molecular Formula
C4H5BrO2
Molecular Weight
164.990000
Exact Mass
163.947290
SMILES
C(/C=C/C(=O)O)Br
InChI
InChI=1S/C4H5BrO2/c5-3-1-2-4(6)7/h1-2H,3H2,(H,6,7)/b2-1+
InChIKey
DOTGZROJTAUYFQ-OWOJBTEDSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
30.57
TPSA
37.3
LogP / Solubility
WLOGP
1.02
MLOGP
0.9
XLogP3
0.8
Consensus LogP
0.91
Log S (ESOL)
-1.37
Class (ESOL)
Soluble
Log S (Ali)
-1.65
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.82
Class (SILICOS-IT)
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)
-3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501
