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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
1093878-18-2 / 5-bromo-2-nitrothiophene-3-carbaldehyde
5-BROMO-2-NITROTHIOPHENE-3-CARBALDEHYDE | MFCD13689137 | 5-Bromo-2-nitro-thiophene-3-carbaldehyde
Basic Information
CAS
1093878-18-2
Multi CAS
No
Molecular Formula
C5H2BrNO3S
Molecular Weight
236.050000
Exact Mass
234.893880
SMILES
C1=C(SC(=C1C=O)[N+](=O)[O-])Br
InChI
InChI=1S/C5H2BrNO3S/c6-4-1-3(2-8)5(11-4)7(9)10/h1-2H
InChIKey
FSWWDXRRJRWFTC-UHFFFAOYSA-N
Synonyms
5-BROMO-2-NITROTHIOPHENE-3-CARBALDEHYDE
MFCD13689137
5-Bromo-2-nitro-thiophene-3-carbaldehyde
SCHEMBL1428071
DTXSID80695079
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
44.06
TPSA
60.21
LogP / Solubility
WLOGP
2.23
MLOGP
1.97
XLogP3
2.3
Consensus LogP
2.17
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.29
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)
-2.58
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
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