CAS RN: 249504-37-8
5-(3-METHOXY-PHENYL)-THIOPHENE-2-CARBALDEHYDE
- Product code: SSC-120268
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
249504-37-8 / 5-(3-methoxyphenyl)thiophene-2-carbaldehyde
Basic Information
CAS
249504-37-8
Multi CAS
No
Molecular Formula
C12H10O2S
Molecular Weight
218.270000
Exact Mass
218.040151
SMILES
COC1=CC=CC(=C1)C2=CC=C(S2)C=O
InChI
InChI=1S/C12H10O2S/c1-14-10-4-2-3-9(7-10)12-6-5-11(8-13)15-12/h2-8H,1H3
InChIKey
DLXLICDIIBNILO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
61.69
TPSA
26.3
LogP / Solubility
WLOGP
3.24
MLOGP
2.85
XLogP3
3
Consensus LogP
3.03
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.12
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.75
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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