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CAS 91099-82-0 Methyl 5-BroMo-2-hydroxy-3-propionylbenzoate molecular structure lightbox
CAS RN: 91099-82-0

Methyl 5-BroMo-2-hydroxy-3-propionylbenzoate

  • Product code: SSC-203926
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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: 5g
  • 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 91099-82-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

91099-82-0 / methyl 5-bromo-2-hydroxy-3-propanoylbenzoate

Standard CAS: 91099-82-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
91099-82-0
Multi CAS
Yes
Molecular Formula
C11H11BRO4
Molecular Weight
287.110000
Exact Mass
285.984070
InChI
InChI=1S/C11H11BrO4/c1-3-9(13)7-4-6(12)5-8(10(7)14)11(15)16-2/h4-5,14H,3H2,1-2H3
InChIKey
GTPSIHWNAJWDBU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
61.77
TPSA
63.6

LogP / Solubility

WLOGP
2.53
MLOGP
2.24
XLogP3
2.8
Consensus LogP
2.52
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
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)
-2.67

Drug-likeness / Medicinal Chemistry

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

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