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CAS 848444-79-1 1-BOC-4-CARBOXYINDOLE molecular structure lightbox
CAS RN: 848444-79-1

1-BOC-4-CARBOXYINDOLE

  • Product code: SSC-192526
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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: 0.25g
  • 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 848444-79-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Shenzhen Inquiry

848444-79-1 / 1-[(2-methylpropan-2-yl)oxycarbonyl]indole-4-carboxylic acid

Standard CAS: 848444-79-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
848444-79-1
Multi CAS
No
Molecular Formula
C14H15NO4
Molecular Weight
261.270000
Exact Mass
261.100108
InChI
InChI=1S/C14H15NO4/c1-14(2,3)19-13(18)15-8-7-9-10(12(16)17)5-4-6-11(9)15/h4-8H,1-3H3,(H,16,17)
InChIKey
HQSFITLRCKIRLE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
70.53
TPSA
68.53

LogP / Solubility

WLOGP
3.12
MLOGP
2.76
XLogP3
2.8
Consensus LogP
2.89
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.07
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)
-2.1

Drug-likeness / Medicinal Chemistry

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

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