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CAS 91991-98-9 1-(2-Hydroxy-3-nitrophenyl)-1-propanone molecular structure lightbox
CAS RN: 91991-98-9

1-(2-Hydroxy-3-nitrophenyl)-1-propanone

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250402 25g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS91991-98-9
  • Purity/Analytical Methods: >99.0%
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91991-98-9 / 1-(2-hydroxy-3-nitrophenyl)propan-1-one

Standard CAS: 91991-98-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
91991-98-9
Multi CAS
No
Molecular Formula
C9H9NO4
Molecular Weight
195.170000
Exact Mass
195.053158
InChI
InChI=1S/C9H9NO4/c1-2-8(11)6-4-3-5-7(9(6)12)10(13)14/h3-5,12H,2H2,1H3
InChIKey
TUCDKGHEJAKWLQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
49.38
TPSA
80.44

LogP / Solubility

WLOGP
1.89
MLOGP
1.67
XLogP3
2.1
Consensus LogP
1.89
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
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)
-2.57

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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