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CAS 102877-53-2 Ethanone, 1-(2-hydroxy-4-Methoxy-5-nitrophenyl)- molecular structure lightbox
CAS RN: 102877-53-2

Ethanone, 1-(2-hydroxy-4-Methoxy-5-nitrophenyl)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250919 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS102877-53-2
  • Purity/Analytical Methods: >99.0%
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102877-53-2 / 1-(2-hydroxy-4-methoxy-5-nitrophenyl)ethanone

1-(2-Hydroxy-4-methoxy-5-nitrophenyl)ethan-1-one | DTXSID10379416 | RefChem:223517

Standard CAS: 102877-53-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
102877-53-2
Multi CAS
No
Molecular Formula
C9H9NO5
Molecular Weight
211.170000
Exact Mass
211.048072
SMILES
CC(=O)C1=CC(=C(C=C1O)OC)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO5/c1-5(11)6-3-7(10(13)14)9(15-2)4-8(6)12/h3-4,12H,1-2H3
InChIKey
UGMBXUXKKCTLHR-UHFFFAOYSA-N
Synonyms
1-(2-Hydroxy-4-methoxy-5-nitrophenyl)ethan-1-one DTXSID10379416 RefChem:223517 DTXCID70330442 1-(2-hydroxy-4-methoxy-5-nitrophenyl)ethanone

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
51.32
TPSA
89.67

LogP / Solubility

WLOGP
1.51
MLOGP
1.33
XLogP3
1.6
Consensus LogP
1.48
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
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)
-2.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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