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CAS 627527-21-3 2-Bromo-7-ethoxynaphthalene molecular structure lightbox
CAS RN: 627527-21-3

2-Bromo-7-ethoxynaphthalene

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250223 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS627527-21-3
  • Purity/Analytical Methods: >99.0%
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627527-21-3 / 2-bromo-7-ethoxynaphthalene

Standard CAS: 627527-21-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
627527-21-3
Multi CAS
No
Molecular Formula
C12H11BrO
Molecular Weight
251.120000
Exact Mass
249.999330
SMILES
CCOC1=CC2=C(C=C1)C=CC(=C2)Br
InChI
InChI=1S/C12H11BrO/c1-2-14-12-6-4-9-3-5-11(13)7-10(9)8-12/h3-8H,2H2,1H3
InChIKey
NVVZLTAEKNTMLC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
62.82
TPSA
9.23

LogP / Solubility

WLOGP
4
MLOGP
3.53
XLogP3
4.2
Consensus LogP
3.91
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.85
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.41

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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