CAS RN: 299440-52-1
1-(4-BROMO-3-METHYLPHENYL)-1H-PYRROLE-2-CARBALDEHYDE
- Product code: SSC-133352
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 | Beijing | Inquiry |
299440-52-1 / 1-(4-bromo-3-methylphenyl)pyrrole-2-carbaldehyde
Basic Information
CAS
299440-52-1
Multi CAS
No
Molecular Formula
BC12H10ORn
Molecular Weight
264.120000
Exact Mass
262.994580
InChI
InChI=1S/C12H10BrNO/c1-9-7-10(4-5-12(9)13)14-6-2-3-11(14)8-15/h2-8H,1H3
InChIKey
YQAQFRXRIAKHIY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
63.59
TPSA
22
LogP / Solubility
WLOGP
3.36
MLOGP
2.97
XLogP3
3.2
Consensus LogP
3.18
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.41
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)
-1.95
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
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