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CAS 229623-53-4 1,2-Benzisoxazole-6-carbonitrile,3-amino-(9CI) molecular structure lightbox
CAS RN: 229623-53-4

1,2-Benzisoxazole-6-carbonitrile,3-amino-(9CI)

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251109 50mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-111637
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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 229623-53-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

229623-53-4 / 3-amino-1,2-benzoxazole-6-carbonitrile

Standard CAS: 229623-53-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
229623-53-4
Multi CAS
No
Molecular Formula
C8H5N3O
Molecular Weight
159.140000
Exact Mass
159.043262
SMILES
C1=CC2=C(C=C1C#N)ON=C2N
InChI
InChI=1S/C8H5N3O/c9-4-5-1-2-6-7(3-5)12-11-8(6)10/h1-3H,(H2,10,11)
InChIKey
OCJIURFDSUKEMM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
H-bond acceptors
4
H-bond donors
1
Molar refractivity
43.14
TPSA
75.84

LogP / Solubility

WLOGP
1.28
MLOGP
1.12
XLogP3
1.1
Consensus LogP
1.17
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.79
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.76
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)
-2.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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