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CAS 1878-62-2 2-ACETYLPHENOXY ACETIC ACID molecular structure lightbox
CAS RN: 1878-62-2

2-ACETYLPHENOXY ACETIC ACID

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  • Product code: starshine_CAS1878-62-2
  • Purity/Analytical Methods: >99.0%
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1878-62-2 / 2-(2-acetylphenoxy)acetic acid

Standard CAS: 1878-62-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1878-62-2
Multi CAS
No
Molecular Formula
C10H10O4
Molecular Weight
194.180000
Exact Mass
194.057909
SMILES
CC(=O)C1=CC=CC=C1OCC(=O)O
InChI
InChI=1S/C10H10O4/c1-7(11)8-4-2-3-5-9(8)14-6-10(12)13/h2-5H,6H2,1H3,(H,12,13)
InChIKey
GQZDTCFUDGMSOS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.58
TPSA
63.6

LogP / Solubility

WLOGP
1.35
MLOGP
1.19
XLogP3
1.2
Consensus LogP
1.25
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
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)
-2.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
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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