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CAS 885266-68-2 1-(2-TERT-BUTOXYCARBONYLAMINO-ETHYL)-1H-INDOLE-6-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 885266-68-2

1-(2-TERT-BUTOXYCARBONYLAMINO-ETHYL)-1H-INDOLE-6-CARBOXYLIC ACID

  • Product code: SSC-199271
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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 885266-68-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

885266-68-2 / 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-6-carboxylic acid

Standard CAS: 885266-68-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
885266-68-2
Multi CAS
No
Molecular Formula
C16H20N2O4
Molecular Weight
304.340000
Exact Mass
304.142307
InChI
InChI=1S/C16H20N2O4/c1-16(2,3)22-15(21)17-7-9-18-8-6-11-4-5-12(14(19)20)10-13(11)18/h4-6,8,10H,7,9H2,1-3H3,(H,17,21)(H,19,20)
InChIKey
DLKSQIDOSQMQPU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
83.13
TPSA
80.56

LogP / Solubility

WLOGP
2.86
MLOGP
2.53
XLogP3
2.2
Consensus LogP
2.53
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.5
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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