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CAS 103988-96-1 4,7-DIMETHYL-1H-INDOLE-2-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 103988-96-1

4,7-DIMETHYL-1H-INDOLE-2-CARBOXYLIC ACID

  • Product code: SSC-005667
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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: ≥95%
  • 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 103988-96-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

103988-96-1 / 4,7-dimethyl-1H-indole-2-carboxylic acid

4,7-dimethyl-1H-indole-2-carboxylic Acid | MFCD02664423 | 1H-Indole-2-carboxylicacid, 4,7-dimethyl-

Standard CAS: 103988-96-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
103988-96-1
Multi CAS
No
Molecular Formula
C11H11NO2
Molecular Weight
189.210000
Exact Mass
189.078979
SMILES
CC1=C2C=C(NC2=C(C=C1)C)C(=O)O
InChI
InChI=1S/C11H11NO2/c1-6-3-4-7(2)10-8(6)5-9(12-10)11(13)14/h3-5,12H,1-2H3,(H,13,14)
InChIKey
DXGLNXJHHJNUHD-UHFFFAOYSA-N
Synonyms
4,7-dimethyl-1H-indole-2-carboxylic Acid MFCD02664423 1H-Indole-2-carboxylicacid, 4,7-dimethyl- 4,7-Dimethylindole-2-carboxylic Acid 4,7-dimethyl-1H-indole-2-carboxylicAcid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
2
Molar refractivity
54.73
TPSA
53.09

LogP / Solubility

WLOGP
2.48
MLOGP
2.18
XLogP3
2.6
Consensus LogP
2.42
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
Class (SILICOS-IT)
Poorly 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)
-2.11

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
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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