CAS RN: 872136-15-7
1-(4-ISOPROPYLPHENYL)-2,5-DIMETHYL-1H-PYRROLE-3-CARBALDEHYDE
- Product code: SSC-196932
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
872136-15-7 / 2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carbaldehyde
Basic Information
CAS
872136-15-7
Multi CAS
No
Molecular Formula
C16H19NO
Molecular Weight
241.330000
Exact Mass
241.146664
InChI
InChI=1S/C16H19NO/c1-11(2)14-5-7-16(8-6-14)17-12(3)9-15(10-18)13(17)4/h5-11H,1-4H3
InChIKey
PDMHHKSGMABDFI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
74.72
TPSA
22
LogP / Solubility
WLOGP
4.03
MLOGP
3.55
XLogP3
3.7
Consensus LogP
3.76
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.93
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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