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CAS 1374651-47-4 4-difluorophenyl)acetic acid hydrochloride molecular structure lightbox
CAS RN: 1374651-47-4

4-difluorophenyl)acetic acid hydrochloride

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Batchno.20260409 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1374651-47-4
  • Purity/Analytical Methods: >99.0%
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1374651-47-4 / 2-amino-2-(2,4-difluorophenyl)acetic acid;hydrochloride

Standard CAS: 1374651-47-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1374651-47-4
Multi CAS
No
Molecular Formula
C8H8ClF2NO2
Molecular Weight
223.600000
Exact Mass
223.021163
SMILES
C1=CC(=C(C=C1F)F)C(C(=O)O)N.Cl
InChI
InChI=1S/C8H7F2NO2.ClH/c9-4-1-2-5(6(10)3-4)7(11)8(12)13;/h1-3,7H,11H2,(H,12,13);1H
InChIKey
WIXGQKSSYMPCBH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
48.17
TPSA
63.32

LogP / Solubility

WLOGP
1.47
MLOGP
1.3
XLogP3
1.47
Consensus LogP
1.41
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
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)
-3.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
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

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