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CAS 10147-68-9 2-HYDROXY CHLOROACETOANILIDE molecular structure lightbox
CAS RN: 10147-68-9

2-HYDROXY CHLOROACETOANILIDE

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  • Product code: starshine_CAS10147-68-9
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10147-68-9 / 2-chloro-N-(2-hydroxyphenyl)acetamide

2-chloro-N-(2-hydroxyphenyl)acetamide | DTXSID80325602 | RefChem:86405

Standard CAS: 10147-68-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
10147-68-9
Multi CAS
No
Molecular Formula
C8H8ClNO2
Molecular Weight
185.610000
Exact Mass
185.024356
SMILES
C1=CC=C(C(=C1)NC(=O)CCl)O
InChI
InChI=1S/C8H8ClNO2/c9-5-8(12)10-6-3-1-2-4-7(6)11/h1-4,11H,5H2,(H,10,12)
InChIKey
PLLWMLQTDMZVDE-UHFFFAOYSA-N
Synonyms
2-chloro-N-(2-hydroxyphenyl)acetamide DTXSID80325602 RefChem:86405 DTXCID10276719 622-918-6

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
47.46
TPSA
49.33

LogP / Solubility

WLOGP
1.57
MLOGP
1.38
XLogP3
1.3
Consensus LogP
1.42
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
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)
-2.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (97.5%): Toxic if swallowed [Danger Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger 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+P316, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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