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: 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1227564-00-2 / 6,7-dichloro-1H-indole-3-carbaldehyde
Basic Information
CAS
1227564-00-2
Multi CAS
No
Molecular Formula
C9H5Cl2NO
Molecular Weight
214.040000
Exact Mass
212.974819
SMILES
C1=CC(=C(C2=C1C(=CN2)C=O)Cl)Cl
InChI
InChI=1S/C9H5Cl2NO/c10-7-2-1-6-5(4-13)3-12-9(6)8(7)11/h1-4,12H
InChIKey
OTJCHOSZKRCMIB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
53.71
TPSA
32.86
LogP / Solubility
WLOGP
3.29
MLOGP
2.89
XLogP3
2.8
Consensus LogP
2.99
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
-
-
-
-
4-Methoxy-5-trifluoromethyl-pyridin-2-ylamine
- CAS RN: 1227571-99-4
- Product Code: starshine_CAS1227571-99-4
- Purity/Analytical method: >99.0%
