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CAS 1821823-43-1 (R)-AcetylaMino-(3-chloro-phenyl)-aceticacid molecular structure lightbox
CAS RN: 1821823-43-1

(R)-AcetylaMino-(3-chloro-phenyl)-aceticacid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250426 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1821823-43-1
  • Purity/Analytical Methods: >99.0%
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1821823-43-1 / (2R)-2-acetamido-2-(3-chlorophenyl)acetic acid

Standard CAS: 1821823-43-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1821823-43-1
Multi CAS
No
Molecular Formula
C10H10ClNO3
Molecular Weight
227.640000
Exact Mass
227.034921
SMILES
CC(=O)N[C@H](C1=CC(=CC=C1)Cl)C(=O)O
InChI
InChI=1S/C10H10ClNO3/c1-6(13)12-9(10(14)15)7-3-2-4-8(11)5-7/h2-5,9H,1H3,(H,12,13)(H,14,15)/t9-/m1/s1
InChIKey
AGISTJVZFZVCND-SECBINFHSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
55.65
TPSA
66.4

LogP / Solubility

WLOGP
1.6
MLOGP
1.41
XLogP3
1.5
Consensus LogP
1.5
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
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)
-2.97

Drug-likeness / Medicinal Chemistry

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

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