CAS RN: 1334640-34-4
4-BroMo-2-forMylthiophene-3-carboxylic acid
- Product code: SSC-040249
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: 0.1g, 0.25g, 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.
1334640-34-4 / 4-bromo-2-formylthiophene-3-carboxylic acid
Basic Information
CAS
1334640-34-4
Multi CAS
No
Molecular Formula
C6H3BrO3S
Molecular Weight
235.060000
Exact Mass
233.898630
SMILES
C1=C(C(=C(S1)C=O)C(=O)O)Br
InChI
InChI=1S/C6H3BrO3S/c7-3-2-11-4(1-8)5(3)6(9)10/h1-2H,(H,9,10)
InChIKey
WTSYJPOLRDDKOV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.37
TPSA
54.37
LogP / Solubility
WLOGP
2.02
MLOGP
1.78
XLogP3
1.6
Consensus LogP
1.8
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.11
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)
-2.72
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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