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CAS 959756-18-4 5-Bromo-3,3-dimethyl-isoindolin-1-one molecular structure lightbox
CAS RN: 959756-18-4

5-Bromo-3,3-dimethyl-isoindolin-1-one

  • Product code: SSC-211733
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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, 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 959756-18-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

959756-18-4 / 5-bromo-3,3-dimethyl-2H-isoindol-1-one

Standard CAS: 959756-18-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
959756-18-4
Multi CAS
No
Molecular Formula
BC10H10ORn
Molecular Weight
240.100000
Exact Mass
238.994580
InChI
InChI=1S/C10H10BrNO/c1-10(2)8-5-6(11)3-4-7(8)9(13)12-10/h3-5H,1-2H3,(H,12,13)
InChIKey
UQWABTUVMQZARA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
54.63
TPSA
29.1

LogP / Solubility

WLOGP
2.43
MLOGP
2.14
XLogP3
2.1
Consensus LogP
2.22
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.24
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.46

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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