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CAS 885272-42-4 4-AMINO-2,3-DIHYDRO-INDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER molecular structure lightbox
CAS RN: 885272-42-4

4-AMINO-2,3-DIHYDRO-INDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

  • Product code: SSC-199333
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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: 5g
  • 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 885272-42-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

885272-42-4 / tert-butyl 4-amino-2,3-dihydroindole-1-carboxylate

Standard CAS: 885272-42-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
885272-42-4
Multi CAS
No
Molecular Formula
C13H18N2O2
Molecular Weight
234.290000
Exact Mass
234.136828
InChI
InChI=1S/C13H18N2O2/c1-13(2,3)17-12(16)15-8-7-9-10(14)5-4-6-11(9)15/h4-6H,7-8,14H2,1-3H3
InChIKey
AJOIZSPQKCKYRW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.14
TPSA
55.56

LogP / Solubility

WLOGP
2.57
MLOGP
2.26
XLogP3
2
Consensus LogP
2.28
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
Class (SILICOS-IT)
Poorly 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)
-2.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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