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CAS 914349-30-7 6-BENZYLOXY-3-IODOINDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER molecular structure lightbox
CAS RN: 914349-30-7

6-BENZYLOXY-3-IODOINDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

  • Product code: SSC-204548
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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 914349-30-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

914349-30-7 / tert-butyl 3-iodo-6-phenylmethoxyindole-1-carboxylate

Standard CAS: 914349-30-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
914349-30-7
Multi CAS
No
Molecular Formula
C20H20InO3
Molecular Weight
449.300000
Exact Mass
449.048790
InChI
InChI=1S/C20H20INO3/c1-20(2,3)25-19(23)22-12-17(21)16-10-9-15(11-18(16)22)24-13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3
InChIKey
WSQPBBGPYIEBLQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
15
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
107.06
TPSA
40.46

LogP / Solubility

WLOGP
5.61
MLOGP
4.97
XLogP3
5.4
Consensus LogP
5.33
Log S (ESOL)
-6.4
Class (ESOL)
Insoluble
Log S (Ali)
-7.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.6
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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