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CAS 59866-97-6 5-BROMO-NAPHTHALENE-1-CARBOXYLIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 59866-97-6

5-BROMO-NAPHTHALENE-1-CARBOXYLIC ACID METHYL ESTER

  • Product code: SSC-168437
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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: ＞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 59866-97-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

59866-97-6 / methyl 5-bromonaphthalene-1-carboxylate

Standard CAS: 59866-97-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
59866-97-6
Multi CAS
No
Molecular Formula
C12H9BRO2
Molecular Weight
265.100000
Exact Mass
263.978590
InChI
InChI=1S/C12H9BrO2/c1-15-12(14)10-6-2-5-9-8(10)4-3-7-11(9)13/h2-7H,1H3
InChIKey
MGAHYBCONLQGDK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.08
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
62.99
TPSA
26.3

LogP / Solubility

WLOGP
3.39
MLOGP
2.99
XLogP3
3.7
Consensus LogP
3.36
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.32
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)
-1.93

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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