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CAS 1126637-53-3 4-nitro-1,3-benzoxazol-2-amine molecular structure lightbox
CAS RN: 1126637-53-3

4-nitro-1,3-benzoxazol-2-amine

  • Product code: SSC-013008
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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 1126637-53-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1126637-53-3 / 4-nitro-1,3-benzoxazol-2-amine

4-Nitro-1,3-benzoxazol-2-amine | 2-Amino-4-nitrobenzoxazole | 4-Nitrobenzo[d]oxazol-2-amine

Standard CAS: 1126637-53-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1126637-53-3
Multi CAS
No
Molecular Formula
C7H5N3O3
Molecular Weight
179.130000
Exact Mass
179.033091
SMILES
C1=CC(=C2C(=C1)OC(=N2)N)[N+](=O)[O-]
InChI
InChI=1S/C7H5N3O3/c8-7-9-6-4(10(11)12)2-1-3-5(6)13-7/h1-3H,(H2,8,9)
InChIKey
GLYRPQRCQMLKSM-UHFFFAOYSA-N
Synonyms
4-Nitro-1,3-benzoxazol-2-amine 2-Amino-4-nitrobenzoxazole 4-Nitrobenzo[d]oxazol-2-amine MFCD11844838 SCHEMBL26907309

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
45.08
TPSA
95.19

LogP / Solubility

WLOGP
1.32
MLOGP
1.16
XLogP3
1.2
Consensus LogP
1.23
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.04
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.88

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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