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CAS 137469-90-0 5-NITRO-2,3-DIHYDRO-1,4-BENZOXAZINE molecular structure lightbox
CAS RN: 137469-90-0

5-NITRO-2,3-DIHYDRO-1,4-BENZOXAZINE

  • Product code: SSC-047107
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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 137469-90-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

137469-90-0 / 5-nitro-3,4-dihydro-2H-1,4-benzoxazine

Standard CAS: 137469-90-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
137469-90-0
Multi CAS
No
Molecular Formula
C8H8N2O3
Molecular Weight
180.160000
Exact Mass
180.053492
SMILES
C1COC2=CC=CC(=C2N1)[N+](=O)[O-]
InChI
InChI=1S/C8H8N2O3/c11-10(12)6-2-1-3-7-8(6)9-4-5-13-7/h1-3,9H,4-5H2
InChIKey
OEMLNKRYGKJRJY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
47.08
TPSA
64.4

LogP / Solubility

WLOGP
1.4
MLOGP
1.23
XLogP3
1.5
Consensus LogP
1.38
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.05
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.11
Class (SILICOS-IT)
Moderately 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)
-2.83

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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