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CAS 31827-04-0 3-HYDROXYINDOLE-2-CARBOXYLIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 31827-04-0

3-HYDROXYINDOLE-2-CARBOXYLIC ACID METHYL ESTER

  • Product code: SSC-137274
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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 31827-04-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

31827-04-0 / methyl 3-hydroxy-1H-indole-2-carboxylate

Standard CAS: 31827-04-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
31827-04-0
Multi CAS
Yes
Molecular Formula
C10H9NO3
Molecular Weight
191.180000
Exact Mass
191.058243
InChI
InChI=1S/C10H9NO3/c1-14-10(13)8-9(12)6-4-2-3-5-7(6)11-8/h2-5,11-12H,1H3
InChIKey
GHRXPKBLHFSXTB-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
3
H-bond donors
2
Molar refractivity
51.3
TPSA
62.32

LogP / Solubility

WLOGP
1.66
MLOGP
1.46
XLogP3
2.4
Consensus LogP
1.84
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.4
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)
-2.71

Drug-likeness / Medicinal Chemistry

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

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