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CAS 199854-00-7 O-ACETYLSALICYLHYDROXAMIC ACID molecular structure lightbox
CAS RN: 199854-00-7

O-ACETYLSALICYLHYDROXAMIC ACID

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250506 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS199854-00-7
  • Purity/Analytical Methods: >99.0%
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199854-00-7 / [(2-hydroxybenzoyl)amino] acetate

Standard CAS: 199854-00-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
199854-00-7
Multi CAS
No
Molecular Formula
C9H9NO4
Molecular Weight
195.170000
Exact Mass
195.053158
SMILES
CC(=O)ONC(=O)C1=CC=CC=C1O
InChI
InChI=1S/C9H9NO4/c1-6(11)14-10-9(13)7-4-2-3-5-8(7)12/h2-5,12H,1H3,(H,10,13)
InChIKey
PCFWLDHLJWUGSU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
47.34
TPSA
75.63

LogP / Solubility

WLOGP
0.6
MLOGP
0.53
XLogP3
1.4
Consensus LogP
0.84
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-1.59
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.55
Class (SILICOS-IT)
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)
-3.48

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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