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CAS 122745-41-9 BOC-seco-CBI molecular structure lightbox
CAS RN: 122745-41-9

BOC-seco-CBI

  • Product code: SSC-025928
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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 122745-41-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Shenzhen Inquiry

122745-41-9 / tert-butyl 1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carboxylate

Standard CAS: 122745-41-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
122745-41-9
Multi CAS
No
Molecular Formula
C18H20ClNO3
Molecular Weight
333.800000
Exact Mass
333.113171
SMILES
CC(C)(C)OC(=O)N1CC(C2=C1C=C(C3=CC=CC=C32)O)CCl
InChI
InChI=1S/C18H20ClNO3/c1-18(2,3)23-17(22)20-10-11(9-19)16-13-7-5-4-6-12(13)15(21)8-14(16)20/h4-8,11,21H,9-10H2,1-3H3
InChIKey
DGPQGWRHSMFTSW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
10
Fraction Csp3
0.39
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
92.65
TPSA
49.77

LogP / Solubility

WLOGP
4.62
MLOGP
4.08
XLogP3
4
Consensus LogP
4.23
Log S (ESOL)
-5.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.79
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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