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CAS 1260795-87-6 (4-Amino-2-chloro-phenyl)-acetic acid molecular structure lightbox
CAS RN: 1260795-87-6

(4-Amino-2-chloro-phenyl)-acetic acid

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260202 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1260795-87-6
  • Purity/Analytical Methods: >99.0%
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1260795-87-6 / 2-(4-amino-2-chlorophenyl)acetic acid

Standard CAS: 1260795-87-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1260795-87-6
Multi CAS
No
Molecular Formula
C8H8ClNO2
Molecular Weight
185.610000
Exact Mass
185.024356
SMILES
C1=CC(=C(C=C1N)Cl)CC(=O)O
InChI
InChI=1S/C8H8ClNO2/c9-7-4-6(10)2-1-5(7)3-8(11)12/h1-2,4H,3,10H2,(H,11,12)
InChIKey
LZFJFQHEDTXZDG-UHFFFAOYSA-N

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
47.2
TPSA
63.32

LogP / Solubility

WLOGP
1.55
MLOGP
1.36
XLogP3
1.6
Consensus LogP
1.5
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
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)
-2.75

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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