CAS RN: 1268340-21-1
1H-Indole-3-acetic acid, 7-fluoro-, Methyl ester
- Product code: SSC-034067
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: 0.1g, 0.25g, 1g, 5g
- Available purity: ≥95%
- Inventory rows with stock: 4
- 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.
1268340-21-1 / methyl 2-(7-fluoro-1H-indol-3-yl)acetate
Basic Information
CAS
1268340-21-1
Multi CAS
No
Molecular Formula
C11H10FNO2
Molecular Weight
207.200000
Exact Mass
207.069557
SMILES
COC(=O)CC1=CNC2=C1C=CC=C2F
InChI
InChI=1S/C11H10FNO2/c1-15-10(14)5-7-6-13-11-8(7)3-2-4-9(11)12/h2-4,6,13H,5H2,1H3
InChIKey
GLEUIFNTOWAJGR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.98
TPSA
42.09
LogP / Solubility
WLOGP
2.02
MLOGP
1.78
XLogP3
1.9
Consensus LogP
1.9
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
Class (SILICOS-IT)
Moderately 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)
-2.55
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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