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CAS 2055840-81-6 2H-Isoindole-2-carboxylic acid, 6-bromo-1,3-dihydro-1,1-dimethyl-, 1,1-dimethylethyl ester molecular structure lightbox
CAS RN: 2055840-81-6

2H-Isoindole-2-carboxylic acid, 6-bromo-1,3-dihydro-1,1-dimethyl-, 1,1-dimethylethyl ester

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260226 100mg Out of stock 1 business days Inquiry
  • Product code: SSC-096791
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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 2055840-81-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

2055840-81-6 / tert-butyl 5-bromo-3,3-dimethyl-1H-isoindole-2-carboxylate

Standard CAS: 2055840-81-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2055840-81-6
Multi CAS
No
Molecular Formula
C15H20BrNO2
Molecular Weight
326.230000
Exact Mass
325.067740
SMILES
CC1(C2=C(CN1C(=O)OC(C)(C)C)C=CC(=C2)Br)C
InChI
InChI=1S/C15H20BrNO2/c1-14(2,3)19-13(18)17-9-10-6-7-11(16)8-12(10)15(17,4)5/h6-8H,9H2,1-5H3
InChIKey
ZCYBWOWJMOPMEM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
78.95
TPSA
29.54

LogP / Solubility

WLOGP
4.43
MLOGP
3.92
XLogP3
3.5
Consensus LogP
3.95
Log S (ESOL)
-4.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.46
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.56

Drug-likeness / Medicinal Chemistry

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

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