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CAS 1183524-10-8 3-(3-broMophenyl)-2-Methylpropanoic acid molecular structure lightbox
CAS RN: 1183524-10-8

3-(3-broMophenyl)-2-Methylpropanoic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251108 100mg / 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1183524-10-8
  • Purity/Analytical Methods: >99.0%
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1183524-10-8 / 3-(3-bromophenyl)-2-methylpropanoic acid

3-(3-Bromophenyl)-2-methylpropionic acid | RefChem:491792 | 846-311-2

Standard CAS: 1183524-10-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1183524-10-8
Multi CAS
No
Molecular Formula
C10H11BrO2
Molecular Weight
243.100000
Exact Mass
241.994240
SMILES
CC(CC1=CC(=CC=C1)Br)C(=O)O
InChI
InChI=1S/C10H11BrO2/c1-7(10(12)13)5-8-3-2-4-9(11)6-8/h2-4,6-7H,5H2,1H3,(H,12,13)
InChIKey
WAXFQFBSRDYONP-UHFFFAOYSA-N
Synonyms
3-(3-Bromophenyl)-2-methylpropionic acid RefChem:491792 846-311-2 3-(3-bromophenyl)-2-methylpropanoic acid MFCD12152860

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
54.65
TPSA
37.3

LogP / Solubility

WLOGP
2.71
MLOGP
2.39
XLogP3
2.9
Consensus LogP
2.67
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
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)
-2.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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