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CAS 791787-06-9 6-(3-BROMOPHENYL)-2-METHYLNICOTINIC ACID molecular structure lightbox
CAS RN: 791787-06-9

6-(3-BROMOPHENYL)-2-METHYLNICOTINIC ACID

  • Product code: SSC-188410
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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 791787-06-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

791787-06-9 / 6-(3-bromophenyl)-2-methylpyridine-3-carboxylic acid

Standard CAS: 791787-06-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
791787-06-9
Multi CAS
No
Molecular Formula
BC13H10O2Rn
Molecular Weight
292.130000
Exact Mass
290.989490
InChI
InChI=1S/C13H10BrNO2/c1-8-11(13(16)17)5-6-12(15-8)9-3-2-4-10(14)7-9/h2-7H,1H3,(H,16,17)
InChIKey
RYEWOJILRDBBDR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
69.07
TPSA
50.19

LogP / Solubility

WLOGP
3.52
MLOGP
3.11
XLogP3
3.1
Consensus LogP
3.24
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.72
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2

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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