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CAS 887585-05-9 Benzeneacetic acid, 6-amino-2,3-difluoro- molecular structure lightbox
CAS RN: 887585-05-9

Benzeneacetic acid, 6-amino-2,3-difluoro-

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3 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251010 1g Out of stock Inquiry
Batchno.20251213 250mg In stock Shanghai, Shenzhen Inquiry
Batchno.20250224 5g Out of stock Inquiry
  • Product code: starshine_CAS887585-05-9
  • Purity/Analytical Methods: >99.0%
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887585-05-9 / 2-(6-amino-2,3-difluorophenyl)acetic acid

Standard CAS: 887585-05-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
887585-05-9
Multi CAS
No
Molecular Formula
C8F2H7NO2
Molecular Weight
187.140000
Exact Mass
187.044485
InChI
InChI=1S/C8H7F2NO2/c9-5-1-2-6(11)4(8(5)10)3-7(12)13/h1-2H,3,11H2,(H,12,13)
InChIKey
NOFDHMCJUZZSIV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
42.11
TPSA
63.32

LogP / Solubility

WLOGP
1.17
MLOGP
1.03
XLogP3
0.9
Consensus LogP
1.03
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-1.94
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.09
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)
-3.03

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

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