[email protected]
CAS 923821-08-3 1-(4-ISOPROPYLPHENYL)-2,5-DIMETHYL-1H-PYRROLE-3-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 923821-08-3

1-(4-ISOPROPYLPHENYL)-2,5-DIMETHYL-1H-PYRROLE-3-CARBOXYLIC ACID

  • Product code: SSC-206034
GET A QUOTE
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
Request Bulk Quote

Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 923821-08-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

923821-08-3 / 2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylic acid

Standard CAS: 923821-08-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
923821-08-3
Multi CAS
No
Molecular Formula
C16H19NO2
Molecular Weight
257.330000
Exact Mass
257.141579
InChI
InChI=1S/C16H19NO2/c1-10(2)13-5-7-14(8-6-13)17-11(3)9-15(12(17)4)16(18)19/h5-10H,1-4H3,(H,18,19)
InChIKey
KBDRSEIACOQQCX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
76.29
TPSA
42.23

LogP / Solubility

WLOGP
3.92
MLOGP
3.45
XLogP3
3.8
Consensus LogP
3.72
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.94
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)
-1.51

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

Customers Also Viewed

Get In Touch

Contact Us