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CAS 1245532-88-0 3-bromo-2-methoxy-4,5-dimethylbenzoic acid molecular structure lightbox
CAS RN: 1245532-88-0

3-bromo-2-methoxy-4,5-dimethylbenzoic acid

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  • Product code: starshine_CAS1245532-88-0
  • Purity/Analytical Methods: >99.0%
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1245532-88-0 / 3-bromo-2-methoxy-4,5-dimethylbenzoic acid

Standard CAS: 1245532-88-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1245532-88-0
Multi CAS
No
Molecular Formula
C10H11BrO3
Molecular Weight
259.100000
Exact Mass
257.989160
SMILES
CC1=CC(=C(C(=C1C)Br)OC)C(=O)O
InChI
InChI=1S/C10H11BrO3/c1-5-4-7(10(12)13)9(14-3)8(11)6(5)2/h4H,1-3H3,(H,12,13)
InChIKey
ZOFXLYROINAVAZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
57.13
TPSA
46.53

LogP / Solubility

WLOGP
2.77
MLOGP
2.45
XLogP3
2.8
Consensus LogP
2.67
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
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)
-2.33

Drug-likeness / Medicinal Chemistry

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

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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