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CAS 1207-82-5 2-METHYL-6-NITROQUINOLIN-4(1H)-ONE molecular structure lightbox
CAS RN: 1207-82-5

2-METHYL-6-NITROQUINOLIN-4(1H)-ONE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250215 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1207-82-5
  • Purity/Analytical Methods: >99.0%
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1207-82-5 / 2-methyl-6-nitro-1H-quinolin-4-one

RefChem:475811 | 2-Methyl-6-nitro-4(1H)-quinolone | 653-604-7

Standard CAS: 1207-82-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1207-82-5
Multi CAS
Yes
Molecular Formula
C10H8N2O3
Molecular Weight
204.180000
Exact Mass
204.053492
SMILES
CC1=CC(=O)C2=C(N1)C=CC(=C2)[N+](=O)[O-]
InChI
InChI=1S/C10H8N2O3/c1-6-4-10(13)8-5-7(12(14)15)2-3-9(8)11-6/h2-5H,1H3,(H,11,13)
InChIKey
WTJKUGPNJDSKBL-UHFFFAOYSA-N
Synonyms
RefChem:475811 2-Methyl-6-nitro-4(1H)-quinolone 653-604-7 2-methyl-6-nitroquinolin-4-ol 2-METHYL-6-NITROQUINOLIN-4(1H)-ONE

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.96
TPSA
76

LogP / Solubility

WLOGP
1.74
MLOGP
1.54
XLogP3
1.8
Consensus LogP
1.69
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.73

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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