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CAS 163229-48-9 1-(TERT-BUTYL) 2-METHYL 1H-INDOLE-1,2-DICARBOXYLATE molecular structure lightbox
CAS RN: 163229-48-9

1-(TERT-BUTYL) 2-METHYL 1H-INDOLE-1,2-DICARBOXYLATE

  • Product code: SSC-070898
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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 163229-48-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

163229-48-9 / 1-O-tert-butyl 2-O-methyl indole-1,2-dicarboxylate

Standard CAS: 163229-48-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
163229-48-9
Multi CAS
No
Molecular Formula
C15H17NO4
Molecular Weight
275.300000
Exact Mass
275.115758
SMILES
CC(C)(C)OC(=O)N1C2=CC=CC=C2C=C1C(=O)OC
InChI
InChI=1S/C15H17NO4/c1-15(2,3)20-14(18)16-11-8-6-5-7-10(11)9-12(16)13(17)19-4/h5-9H,1-4H3
InChIKey
UJVYYFYNECMKRA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
74.91
TPSA
57.53

LogP / Solubility

WLOGP
3.21
MLOGP
2.83
XLogP3
3.5
Consensus LogP
3.18
Log S (ESOL)
-3.84
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.23
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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