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CAS 1998215-80-7 2-Amino-2-(5-fluoro-2-hydroxyphenyl)acetic acid hydrochloride molecular structure lightbox
CAS RN: 1998215-80-7

2-Amino-2-(5-fluoro-2-hydroxyphenyl)acetic acid hydrochloride

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250414 100mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1998215-80-7
  • Purity/Analytical Methods: >99.0%
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1998215-80-7 / 2-amino-2-(5-fluoro-2-hydroxyphenyl)acetic acid;hydrochloride

Standard CAS: 1998215-80-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1998215-80-7
Multi CAS
No
Molecular Formula
C8H9ClFNO3
Molecular Weight
221.610000
Exact Mass
221.025499
SMILES
C1=CC(=C(C=C1F)C(C(=O)O)N)O.Cl
InChI
InChI=1S/C8H8FNO3.ClH/c9-4-1-2-6(11)5(3-4)7(10)8(12)13;/h1-3,7,11H,10H2,(H,12,13);1H
InChIKey
CJAKCJAIPIAOGL-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
3
H-bond donors
3
Molar refractivity
49.88
TPSA
83.55

LogP / Solubility

WLOGP
1.04
MLOGP
0.92
XLogP3
1.04
Consensus LogP
1
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.2
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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