CAS RN: 16381-46-7
5-FLUORO-3-METHYL-1H-INDOLE-2-CARBOXYLIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260611 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS16381-46-7
- Purity/Analytical Methods: >99.0%
16381-46-7 / 5-fluoro-3-methyl-1H-indole-2-carboxylic acid
Basic Information
CAS
16381-46-7
Multi CAS
No
Molecular Formula
C10H8FNO2
Molecular Weight
193.170000
Exact Mass
193.053907
SMILES
CC1=C(NC2=C1C=C(C=C2)F)C(=O)O
InChI
InChI=1S/C10H8FNO2/c1-5-7-4-6(11)2-3-8(7)12-9(5)10(13)14/h2-4,12H,1H3,(H,13,14)
InChIKey
XNWVWEWWPNKNJX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
2
Molar refractivity
49.95
TPSA
53.09
LogP / Solubility
WLOGP
2.31
MLOGP
2.04
XLogP3
2.4
Consensus LogP
2.25
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
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)
-2.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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