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CAS 96551-21-2 TERT-BUTYL 3-BROMOMETHYL-INDOLE-1-CARBOXYLATE molecular structure lightbox
CAS RN: 96551-21-2

TERT-BUTYL 3-BROMOMETHYL-INDOLE-1-CARBOXYLATE

Product Availability

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6 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260409 10g In stock Shanghai, Tianjin, Wuhan Inquiry
Batchno.20250604 1g In stock Shanghai, Tianjin Inquiry
Batchno.20250306 250mg In stock Shanghai, Tianjin, Wuhan Inquiry
Batchno.20251130 250mg / 1g / 5g / 10g / 25g Out of stock 5-7 business days Inquiry
Batchno.20250819 25g In stock Shanghai Inquiry
Batchno.20260526 5g In stock Shanghai Inquiry
  • Product code: SSC-212039
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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 96551-21-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

96551-21-2 / tert-butyl 3-(bromomethyl)indole-1-carboxylate

Standard CAS: 96551-21-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
96551-21-2
Multi CAS
Yes
Molecular Formula
BC14H16O2Rn
Molecular Weight
310.190000
Exact Mass
309.036440
InChI
InChI=1S/C14H16BrNO2/c1-14(2,3)18-13(17)16-9-10(8-15)11-6-4-5-7-12(11)16/h4-7,9H,8H2,1-3H3
InChIKey
NRFDZZBPGMUOQD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
76.2
TPSA
31.23

LogP / Solubility

WLOGP
4.32
MLOGP
3.81
XLogP3
3.8
Consensus LogP
3.98
Log S (ESOL)
-4.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.38
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.55

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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