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CAS 105459-30-1 2-broMo-5-ethylbenzoic acid molecular structure lightbox
CAS RN: 105459-30-1

2-broMo-5-ethylbenzoic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250519 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS105459-30-1
  • Purity/Analytical Methods: >99.0%
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105459-30-1 / 2-bromo-5-ethylbenzoic acid

2-bromo-5-ethylbenzoic acid | Benzoic acid, 2-bromo-5-ethyl- | MFCD18410374

Standard CAS: 105459-30-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
105459-30-1
Multi CAS
No
Molecular Formula
C9H9BrO2
Molecular Weight
229.070000
Exact Mass
227.978590
SMILES
CCC1=CC(=C(C=C1)Br)C(=O)O
InChI
InChI=1S/C9H9BrO2/c1-2-6-3-4-8(10)7(5-6)9(11)12/h3-5H,2H2,1H3,(H,11,12)
InChIKey
APZKAKQIWDKNNH-UHFFFAOYSA-N
Synonyms
2-bromo-5-ethylbenzoic acid Benzoic acid, 2-bromo-5-ethyl- MFCD18410374 2-bromo-5-ethylbenzoicacid 2-bromo-5-ethyl-benzoic acid

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.48
TPSA
37.3

LogP / Solubility

WLOGP
2.71
MLOGP
2.39
XLogP3
3.7
Consensus LogP
2.93
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
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)
-2.19

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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