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CAS 749930-37-8 Phenol, 3-bromo-5-ethyl- (9CI) molecular structure lightbox
CAS RN: 749930-37-8

Phenol, 3-bromo-5-ethyl- (9CI)

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250608 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS749930-37-8
  • Purity/Analytical Methods: >99.0%
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749930-37-8 / 3-bromo-5-ethylphenol

Standard CAS: 749930-37-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
749930-37-8
Multi CAS
No
Molecular Formula
C8H9BRO
Molecular Weight
201.060000
Exact Mass
199.983680
InChI
InChI=1S/C8H9BrO/c1-2-6-3-7(9)5-8(10)4-6/h3-5,10H,2H2,1H3
InChIKey
LZOZATROHSPPHP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
45.18
TPSA
20.23

LogP / Solubility

WLOGP
2.72
MLOGP
2.39
XLogP3
3.1
Consensus LogP
2.74
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
Class (SILICOS-IT)
Poorly 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)
-2.02

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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