CAS RN: 1631030-72-2
1-(2-hydroxyethyl)-4-methyl-5-(2-(trifluoromethyl)phenyl)-1H-pyrrole-3-carboxylic acid
- Product code: SSC-070806
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 | Hong Kong | Inquiry |
1631030-72-2 / 1-(2-hydroxyethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
Basic Information
CAS
1631030-72-2
Multi CAS
No
Molecular Formula
C15H14F3NO3
Molecular Weight
313.270000
Exact Mass
313.092578
SMILES
CC1=C(N(C=C1C(=O)O)CCO)C2=CC=CC=C2C(F)(F)F
InChI
InChI=1S/C15H14F3NO3/c1-9-11(14(21)22)8-19(6-7-20)13(9)10-4-2-3-5-12(10)15(16,17)18/h2-5,8,20H,6-7H2,1H3,(H,21,22)
InChIKey
IVQABNHAUVXTRE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
73.65
TPSA
62.46
LogP / Solubility
WLOGP
3.17
MLOGP
2.81
XLogP3
2.3
Consensus LogP
2.76
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.81
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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