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CAS 1617498-10-8 4-(bromoethynyl)benzoic acid molecular structure lightbox
CAS RN: 1617498-10-8

4-(bromoethynyl)benzoic acid

  • Product code: SSC-069347
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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 1617498-10-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1617498-10-8 / tert-butyl 3-bromo-6-fluoro-2-hydroxybenzoate

Standard CAS: 1617498-10-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1617498-10-8
Multi CAS
No
Molecular Formula
C11H12BrFO3
Molecular Weight
291.110000
Exact Mass
289.995380
SMILES
CC(C)(C)OC(=O)C1=C(C=CC(=C1O)Br)F
InChI
InChI=1S/C11H12BrFO3/c1-11(2,3)16-10(15)8-7(13)5-4-6(12)9(8)14/h4-5,14H,1-3H3
InChIKey
UZOYPJDQRKPFIX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
60.93
TPSA
46.53

LogP / Solubility

WLOGP
3.25
MLOGP
2.87
XLogP3
3.7
Consensus LogP
3.27
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.37
Class (SILICOS-IT)
Slightly 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)
-2.19

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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