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 | Hong Kong | Inquiry |
1193-69-7 / 2,5-dibromothiophene-3-carbaldehyde
2,5-dibromothiophene-3-carbaldehyde | DTXSID20356031 | RefChem:247305
Basic Information
CAS
1193-69-7
Multi CAS
Yes
Molecular Formula
C5H2Br2OS
Molecular Weight
269.940000
Exact Mass
269.817260
SMILES
C1=C(SC(=C1C=O)Br)Br
InChI
InChI=1S/C5H2Br2OS/c6-4-1-3(2-8)5(7)9-4/h1-2H
InChIKey
GBJBDOWMZMXKCD-UHFFFAOYSA-N
Synonyms
2,5-dibromothiophene-3-carbaldehyde
DTXSID20356031
RefChem:247305
DTXCID90307090
3-Thiophenecarboxaldehyde, 2,5-dibromo-
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
45.11
TPSA
17.07
LogP / Solubility
WLOGP
3.09
MLOGP
2.72
XLogP3
3.1
Consensus LogP
2.97
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.1
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)
-2.18
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
Safety & Transport
Pictogram(s)
Acute Toxic
Irritant
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, and P501
