CAS RN: 847744-27-8
1-ISOPROPYL-2,5-DIMETHYL-1H-PYRROLE-3-CARBOXYLIC ACID
- Product code: SSC-192368
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 | Shenzhen | Inquiry |
847744-27-8 / 2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxylic acid
Basic Information
CAS
847744-27-8
Multi CAS
No
Molecular Formula
C10H15NO2
Molecular Weight
181.230000
Exact Mass
181.110279
InChI
InChI=1S/C10H15NO2/c1-6(2)11-7(3)5-9(8(11)4)10(12)13/h5-6H,1-4H3,(H,12,13)
InChIKey
UUWRKNQFRGKDGI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.25
TPSA
42.23
LogP / Solubility
WLOGP
2.38
MLOGP
2.1
XLogP3
1.7
Consensus LogP
2.06
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
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)
-2.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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