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: ≥97%
- 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 | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
221044-05-9 / 1-pyrimidin-2-ylindole
Basic Information
CAS
221044-05-9
Multi CAS
No
Molecular Formula
C12H9N3
Molecular Weight
195.220000
Exact Mass
195.079647
SMILES
C1=CC=C2C(=C1)C=CN2C3=NC=CC=N3
InChI
InChI=1S/C12H9N3/c1-2-5-11-10(4-1)6-9-15(11)12-13-7-3-8-14-12/h1-9H
InChIKey
CNAQMKUJWYJTRY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
15
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
58.87
TPSA
30.71
LogP / Solubility
WLOGP
2.42
MLOGP
2.13
XLogP3
3
Consensus LogP
2.52
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
![CAS 55970-05-3 1,2-Dimethyl-3H-benzo[e]indole molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/d5163-jpgcontextbwfzdgvyfhjvb3r8mzuzmtv8aw1hz2uvanblz3xoowmvadjjlzg5mzaznja1ntc1otgvrduxnjmuanbnfdy1mgvjzgy5ytjjmjkzyzuznzizzjlkogyxndy0oddmnmrimtg2nzlinjhiy2q1y2exmgrlognjngnkotzkzjm.jpeg)
