CAS RN: 3807-56-5
2,5-DIMETHYL-1-PHENYL-1H-PYRROLE-3-CARBOXYLIC ACID
- Product code: SSC-145581
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 | Shanghai | Inquiry |
3807-56-5 / 2,5-dimethyl-1-phenylpyrrole-3-carboxylic acid
Basic Information
CAS
3807-56-5
Multi CAS
Yes
Molecular Formula
C13H13NO2
Molecular Weight
215.250000
Exact Mass
215.094629
InChI
InChI=1S/C13H13NO2/c1-9-8-12(13(15)16)10(2)14(9)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,15,16)
InChIKey
CIRVCSCFJALBOH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.15
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
62.2
TPSA
42.23
LogP / Solubility
WLOGP
2.79
MLOGP
2.46
XLogP3
2.6
Consensus LogP
2.62
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
Class (SILICOS-IT)
Poorly 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)
-2.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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