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CAS 217196-94-6 6-AMINO-4-METHYL-BENZO[D][1,2]OXAZIN-1-ONE molecular structure lightbox
CAS RN: 217196-94-6

6-AMINO-4-METHYL-BENZO[D][1,2]OXAZIN-1-ONE

  • Product code: SSC-104660
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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 217196-94-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

217196-94-6 / 6-amino-4-methyl-2,3-benzoxazin-1-one

Standard CAS: 217196-94-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
217196-94-6
Multi CAS
No
Molecular Formula
C9H8N2O2
Molecular Weight
176.170000
Exact Mass
176.058578
SMILES
CC1=NOC(=O)C2=C1C=C(C=C2)N
InChI
InChI=1S/C9H8N2O2/c1-5-8-4-6(10)2-3-7(8)9(12)13-11-5/h2-4H,10H2,1H3
InChIKey
JEONCVFTVUCPGE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
10
Fraction Csp3
0.11
H-bond acceptors
4
H-bond donors
1
Molar refractivity
49.43
TPSA
69.12

LogP / Solubility

WLOGP
1.08
MLOGP
0.95
XLogP3
0.9
Consensus LogP
0.98
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.78
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.7
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)
-3.03

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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