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, 10g, 25g, 100g
- Available purity: ≥98%
- 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.
25235-85-2 / 4-chloro-1H-indole
Basic Information
CAS
25235-85-2
Multi CAS
No
Molecular Formula
C8H6ClN
Molecular Weight
151.590000
Exact Mass
151.018877
SMILES
C1=CC2=C(C=CN2)C(=C1)Cl
InChI
InChI=1S/C8H6ClN/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,10H
InChIKey
SVLZRCRXNHITBY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
9
H-bond donors
1
Molar refractivity
43.31
TPSA
15.79
LogP / Solubility
WLOGP
2.82
MLOGP
2.48
XLogP3
3.4
Consensus LogP
2.9
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.99
Class (SILICOS-IT)
Moderately 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)
-1.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
