Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.05g, 0.1g, 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1816951-00-4 / 6-ethynyl-1-methylindole
Basic Information
CAS
1816951-00-4
Multi CAS
No
Molecular Formula
C11H9N
Molecular Weight
155.200000
Exact Mass
155.073499
SMILES
CN1C=CC2=C1C=C(C=C2)C#C
InChI
InChI=1S/C11H9N/c1-3-9-4-5-10-6-7-12(2)11(10)8-9/h1,4-8H,2H3
InChIKey
LPKLCOJZMWRMDI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
50.85
TPSA
4.93
LogP / Solubility
WLOGP
2.16
MLOGP
1.9
XLogP3
3
Consensus LogP
2.35
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.46
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)
-2.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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