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CAS 141068-94-2 6-AMINO-5-METHYL-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE molecular structure lightbox
CAS RN: 141068-94-2

6-AMINO-5-METHYL-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE

  • Product code: SSC-051543
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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: 0.1g
  • 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 141068-94-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry

141068-94-2 / 6-amino-5-methyl-4H-1,4-benzoxazin-3-one

Standard CAS: 141068-94-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
141068-94-2
Multi CAS
No
Molecular Formula
C9H10N2O2
Molecular Weight
178.190000
Exact Mass
178.074228
SMILES
CC1=C(C=CC2=C1NC(=O)CO2)N
InChI
InChI=1S/C9H10N2O2/c1-5-6(10)2-3-7-9(5)11-8(12)4-13-7/h2-3H,4,10H2,1H3,(H,11,12)
InChIKey
RIEONILKLRVECF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
3
H-bond donors
2
Molar refractivity
49.72
TPSA
64.35

LogP / Solubility

WLOGP
0.91
MLOGP
0.8
XLogP3
0.6
Consensus LogP
0.77
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-1.68
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.57
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)
-3.16

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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