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CAS 2340-00-3 2-(4-Fluorophenyl)-2-methoxyacetic acid molecular structure lightbox
CAS RN: 2340-00-3

2-(4-Fluorophenyl)-2-methoxyacetic acid

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2340-00-3 / 2-(4-fluorophenyl)-2-methoxyacetic acid

2-(4-fluorophenyl)-2-methoxyacetic acid | RefChem:457690 | 983-166-5

Standard CAS: 2340-00-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
2340-00-3
Multi CAS
No
Molecular Formula
C9FH9O3
Molecular Weight
184.160000
Exact Mass
184.053572
SMILES
COC(C1=CC=C(C=C1)F)C(=O)O
InChI
InChI=1S/C9H9FO3/c1-13-8(9(11)12)6-2-4-7(10)5-3-6/h2-5,8H,1H3,(H,11,12)
InChIKey
XSSNXGQLLDQUCF-UHFFFAOYSA-N
Synonyms
2-(4-fluorophenyl)-2-methoxyacetic acid RefChem:457690 983-166-5 MFCD20640066 SCHEMBL2388602

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
43.79
TPSA
46.53

LogP / Solubility

WLOGP
1.6
MLOGP
1.4
XLogP3
1.5
Consensus LogP
1.5
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.54
Class (SILICOS-IT)
Moderately 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)
-2.71

Drug-likeness / Medicinal Chemistry

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

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 (click each P-code to see the statement)

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