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CAS 887973-36-6 5-(4-BROMOPHENYL)NICOTINIC ACID molecular structure lightbox
CAS RN: 887973-36-6

5-(4-BROMOPHENYL)NICOTINIC ACID

  • Product code: SSC-200476
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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: 0.1g, 0.25g, 1g
  • Available purity: ≥97%
  • 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 887973-36-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 0 Out of Stock Shanghai Inquiry
0.25g ≥97% 0 Out of Stock Hong Kong Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry

887973-36-6 / 5-(4-bromophenyl)pyridine-3-carboxylic acid

Standard CAS: 887973-36-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
887973-36-6
Multi CAS
No
Molecular Formula
BC12H8O2Rn
Molecular Weight
278.100000
Exact Mass
276.973840
InChI
InChI=1S/C12H8BrNO2/c13-11-3-1-8(2-4-11)9-5-10(12(15)16)7-14-6-9/h1-7H,(H,15,16)
InChIKey
DQZNYKNEGPFGCX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
64.33
TPSA
50.19

LogP / Solubility

WLOGP
3.21
MLOGP
2.83
XLogP3
2.7
Consensus LogP
2.91
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.16
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
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.14

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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