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CAS 117140-77-9 INDOLE-2,5-DICARBOXYLIC ACID molecular structure lightbox
CAS RN: 117140-77-9

INDOLE-2,5-DICARBOXYLIC ACID

  • Product code: SSC-016987
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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: 10g
  • 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 117140-77-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ＞97% 0 Out of Stock Beijing Inquiry

117140-77-9 / 1H-indole-2,5-dicarboxylic acid

1H-indole-2,5-dicarboxylic Acid | Indole-2,5-dicarboxylic acid | 5-CARBOXYINDOLE-2-CARBOXYLIC ACID

Standard CAS: 117140-77-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
117140-77-9
Multi CAS
Yes
Molecular Formula
C10H7NO4
Molecular Weight
205.170000
Exact Mass
205.037508
SMILES
C1=CC2=C(C=C1C(=O)O)C=C(N2)C(=O)O
InChI
InChI=1S/C10H7NO4/c12-9(13)5-1-2-7-6(3-5)4-8(11-7)10(14)15/h1-4,11H,(H,12,13)(H,14,15)
InChIKey
MUABQYJAPOQWCH-UHFFFAOYSA-N
Synonyms
1H-indole-2,5-dicarboxylic Acid Indole-2,5-dicarboxylic acid 5-CARBOXYINDOLE-2-CARBOXYLIC ACID MFCD02664447 1H-Indole-2,5-dicarboxylicacid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
3
Molar refractivity
52.22
TPSA
90.39

LogP / Solubility

WLOGP
1.56
MLOGP
1.38
XLogP3
1.8
Consensus LogP
1.58
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.37
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
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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