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CAS 887582-73-2 3-AMINOMETHYL-1H-INDOLE-5-CARBOXYLIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 887582-73-2

3-AMINOMETHYL-1H-INDOLE-5-CARBOXYLIC ACID METHYL ESTER

  • Product code: SSC-200366
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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 887582-73-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

887582-73-2 / methyl 3-(aminomethyl)-1H-indole-5-carboxylate

Standard CAS: 887582-73-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
887582-73-2
Multi CAS
No
Molecular Formula
C11H12N2O2
Molecular Weight
204.220000
Exact Mass
204.089878
InChI
InChI=1S/C11H12N2O2/c1-15-11(14)7-2-3-10-9(4-7)8(5-12)6-13-10/h2-4,6,13H,5,12H2,1H3
InChIKey
QMPPDPIDWXPIPJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
57.53
TPSA
68.11

LogP / Solubility

WLOGP
1.41
MLOGP
1.24
XLogP3
0.8
Consensus LogP
1.15
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.26
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
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.96

Drug-likeness / Medicinal Chemistry

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

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