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CAS 1501-41-3 2(1H)-Quinoxalinone,3-(bromomethyl)-1-methyl- molecular structure lightbox
CAS RN: 1501-41-3

2(1H)-Quinoxalinone,3-(bromomethyl)-1-methyl-

  • Product code: SSC-060070
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1501-41-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1501-41-3 / 3-(bromomethyl)-1-methylquinoxalin-2-one

Standard CAS: 1501-41-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1501-41-3
Multi CAS
No
Molecular Formula
C10H9BrN2O
Molecular Weight
253.090000
Exact Mass
251.989830
SMILES
CN1C2=CC=CC=C2N=C(C1=O)CBr
InChI
InChI=1S/C10H9BrN2O/c1-13-9-5-3-2-4-7(9)12-8(6-11)10(13)14/h2-5H,6H2,1H3
InChIKey
UADIEAODWPWLFL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
59.62
TPSA
34.89

LogP / Solubility

WLOGP
1.83
MLOGP
1.62
XLogP3
1.7
Consensus LogP
1.72
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
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)
-2.97

Drug-likeness / Medicinal Chemistry

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