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
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 | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1227604-21-8 / 7-chloro-6-methoxy-1H-indole
Basic Information
CAS
1227604-21-8
Multi CAS
No
Molecular Formula
C9H8ClNO
Molecular Weight
181.620000
Exact Mass
181.029442
SMILES
COC1=C(C2=C(C=C1)C=CN2)Cl
InChI
InChI=1S/C9H8ClNO/c1-12-7-3-2-6-4-5-11-9(6)8(7)10/h2-5,11H,1H3
InChIKey
BDRUOCVGMXUGKX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
49.86
TPSA
25.02
LogP / Solubility
WLOGP
2.83
MLOGP
2.49
XLogP3
2.6
Consensus LogP
2.64
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
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)
-1.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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- Product Code: SSC-026219
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