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: 100g
- 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 |
|---|---|---|---|---|
| 100g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
60096-23-3 / potassium 4-(1H-indol-3-yl)butanoate
Basic Information
CAS
60096-23-3
Multi CAS
Yes
Molecular Formula
C12H12KNO2
Molecular Weight
241.330000
Exact Mass
241.050510
InChI
InChI=1S/C12H13NO2.K/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11;/h1-2,5-6,8,13H,3-4,7H2,(H,14,15);/q;+1/p-1
InChIKey
KTWDHJYSJOSTSJ-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
56.24
TPSA
55.92
LogP / Solubility
WLOGP
-1.76
MLOGP
-1.54
XLogP3
-1.76
Consensus LogP
-1.69
Log S (ESOL)
-0.38
Class (ESOL)
Very soluble
Log S (Ali)
-0.27
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.25
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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