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CAS 1053661-17-8 (3-Bromo-4-methyl-phenyl)-acetic acid molecular structure lightbox
CAS RN: 1053661-17-8

(3-Bromo-4-methyl-phenyl)-acetic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250728 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1053661-17-8
  • Purity/Analytical Methods: >99.0%
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1053661-17-8 / 3-(3-bromo-4-methylphenyl)propanoic acid

3-(3-bromo-4-methylphenyl)propanoic acid | (3-Bromo-4-methyl-phenyl)-acetic acid | MFCD09999518

Standard CAS: 1053661-17-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1053661-17-8
Multi CAS
Yes
Molecular Formula
C10H11BrO2
Molecular Weight
243.100000
Exact Mass
241.994240
SMILES
CC1=C(C=C(C=C1)CCC(=O)O)Br
InChI
InChI=1S/C10H11BrO2/c1-7-2-3-8(6-9(7)11)4-5-10(12)13/h2-3,6H,4-5H2,1H3,(H,12,13)
InChIKey
ZNBGBVAIIXSMHG-UHFFFAOYSA-N
Synonyms
3-(3-bromo-4-methylphenyl)propanoic acid (3-Bromo-4-methyl-phenyl)-acetic acid MFCD09999518 SCHEMBL18830689 3-(3-bromo-4-methyl-phenyl)propanoic acid

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
54.84
TPSA
37.3

LogP / Solubility

WLOGP
2.77
MLOGP
2.45
XLogP3
2.7
Consensus LogP
2.64
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
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)
-2.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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