CAS RN: 1305320-66-4
5-(4-Chlorophenyl)-4-(3-iodophenyl)-1,2-dimethylpyrrole-3-carboxylic Acid
- Product code: SSC-037156
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: 0.5g
- 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 |
|---|---|---|---|---|
| 0.5g | >95% | 0 Out of Stock | Shanghai | Inquiry |
1305320-66-4 / 5-(4-chlorophenyl)-4-(3-iodophenyl)-1,2-dimethylpyrrole-3-carboxylic acid
Basic Information
CAS
1305320-66-4
Multi CAS
No
Molecular Formula
C19H15ClINO2
Molecular Weight
451.700000
Exact Mass
450.983600
SMILES
CC1=C(C(=C(N1C)C2=CC=C(C=C2)Cl)C3=CC(=CC=C3)I)C(=O)O
InChI
InChI=1S/C19H15ClINO2/c1-11-16(19(23)24)17(13-4-3-5-15(21)10-13)18(22(11)2)12-6-8-14(20)9-7-12/h3-10H,1-2H3,(H,23,24)
InChIKey
JJCGFEKHEVDOKO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
17
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
105.71
TPSA
42.23
LogP / Solubility
WLOGP
5.62
MLOGP
4.98
XLogP3
5.2
Consensus LogP
5.27
Log S (ESOL)
-6.51
Class (ESOL)
Insoluble
Log S (Ali)
-7.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.62
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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