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CAS 100638-26-4 3-CHLORO-N-(3-FLUOROPHENYL)PROPANAMIDE molecular structure lightbox
CAS RN: 100638-26-4

3-CHLORO-N-(3-FLUOROPHENYL)PROPANAMIDE

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Batchno.20250617 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS100638-26-4
  • Purity/Analytical Methods: >99.0%
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100638-26-4 / 3-chloro-N-(3-fluorophenyl)propanamide

3-chloro-N-(3-fluorophenyl)propanamide | DTXSID40393605 | RefChem:500406

Standard CAS: 100638-26-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
100638-26-4
Multi CAS
No
Molecular Formula
C9H9ClFNO
Molecular Weight
201.620000
Exact Mass
201.035670
SMILES
C1=CC(=CC(=C1)F)NC(=O)CCCl
InChI
InChI=1S/C9H9ClFNO/c10-5-4-9(13)12-8-3-1-2-7(11)6-8/h1-3,6H,4-5H2,(H,12,13)
InChIKey
NXEZFWIYWQILFE-UHFFFAOYSA-N
Synonyms
3-chloro-N-(3-fluorophenyl)propanamide DTXSID40393605 RefChem:500406 DTXCID90344465 101-888-3

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.37
TPSA
29.1

LogP / Solubility

WLOGP
2.39
MLOGP
2.11
XLogP3
2.1
Consensus LogP
2.2
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.32
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)
-2.25

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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