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CAS 1239017-80-1 NHS-Diazirine molecular structure lightbox
CAS RN: 1239017-80-1

NHS-Diazirine

Product Availability

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6 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260403 100mg In stock Shanghai Inquiry
Batchno.20250406 10mg In stock Shanghai Inquiry
Batchno.20250317 1g In stock Shanghai Inquiry
Batchno.20250305 250mg In stock Shanghai, Tianjin Inquiry
Batchno.20250904 25mg Out of stock Inquiry
Batchno.20250517 50mg In stock Shanghai Inquiry
  • Product code: SSC-027532
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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: ＞97%
  • 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 1239017-80-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1239017-80-1 / (2,5-dioxopyrrolidin-1-yl) 3-(3-methyldiazirin-3-yl)propanoate

Standard CAS: 1239017-80-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1239017-80-1
Multi CAS
No
Molecular Formula
C9H11N3O4
Molecular Weight
225.200000
Exact Mass
225.074956
SMILES
CC1(N=N1)CCC(=O)ON2C(=O)CCC2=O
InChI
InChI=1S/C9H11N3O4/c1-9(10-11-9)5-4-8(15)16-12-6(13)2-3-7(12)14/h2-5H2,1H3
InChIKey
SYYLQNPWAPHRFV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
49.67
TPSA
88.4

LogP / Solubility

WLOGP
0.56
MLOGP
0.49
XLogP3
-0.2
Consensus LogP
0.28
Log S (ESOL)
-1.32
Class (ESOL)
Soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.07
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)
-3.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Flammable Irritant
Signal
Warning
GHS Hazard Statements
H228 (100%): Flammable solid [Danger Flammable solids] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P210, P240, P241, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501

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