CAS RN: 71290-65-8
5-cyano-1-methyl-1H-pyrrole-2-acetic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251119 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS71290-65-8
- Purity/Analytical Methods: >99.0%
71290-65-8 / 2-(5-cyano-1-methylpyrrol-2-yl)acetic acid
Basic Information
CAS
71290-65-8
Multi CAS
No
Molecular Formula
C8H8N2O2
Molecular Weight
164.160000
Exact Mass
164.058578
InChI
InChI=1S/C8H8N2O2/c1-10-6(4-8(11)12)2-3-7(10)5-9/h2-3H,4H2,1H3,(H,11,12)
InChIKey
APMOBEWQZBWHBO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
41.47
TPSA
66.02
LogP / Solubility
WLOGP
0.52
MLOGP
0.46
XLogP3
0.2
Consensus LogP
0.39
Log S (ESOL)
-1.36
Class (ESOL)
Soluble
Log S (Ali)
-1.28
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.4
Class (SILICOS-IT)
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)
-3.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
