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CAS 167631-50-7 5-FLUORO-1-METHYL-1H-INDOLE-2-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 167631-50-7

5-FLUORO-1-METHYL-1H-INDOLE-2-CARBOXYLIC ACID

  • Product code: SSC-073129
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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: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 167631-50-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

167631-50-7 / 5-fluoro-1-methylindole-2-carboxylic acid

Standard CAS: 167631-50-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
167631-50-7
Multi CAS
No
Molecular Formula
C10H8FNO2
Molecular Weight
193.170000
Exact Mass
193.053907
SMILES
CN1C2=C(C=C(C=C2)F)C=C1C(=O)O
InChI
InChI=1S/C10H8FNO2/c1-12-8-3-2-7(11)4-6(8)5-9(12)10(13)14/h2-5H,1H3,(H,13,14)
InChIKey
ZOPXUHDPGGHISS-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
2
H-bond donors
1
Molar refractivity
49.84
TPSA
42.23

LogP / Solubility

WLOGP
2.02
MLOGP
1.77
XLogP3
2.1
Consensus LogP
1.96
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
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)
-2.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501

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