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CAS 591-86-6 Acetaldehyde Semicarbazone molecular structure lightbox
CAS RN: 591-86-6

Acetaldehyde Semicarbazone

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250507 1g In stock Inquiry
Batchno.20250203 25g In stock Inquiry
Batchno.20250112 5g In stock Inquiry
  • Product code: SSC-167502
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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: 5g
  • Available purity: ≥98%
  • 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 591-86-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥98% 0 Out of Stock Shanghai Inquiry

591-86-6 / (ethylideneamino)urea

Standard CAS: 591-86-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
591-86-6
Multi CAS
Yes
Molecular Formula
C3H7N3O
Molecular Weight
101.110000
Exact Mass
101.058912
InChI
InChI=1S/C3H7N3O/c1-2-5-6-3(4)7/h2H,1H3,(H3,4,6,7)
InChIKey
IUNNCDSJWDQYPW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
26.89
TPSA
67.48

LogP / Solubility

WLOGP
-0.34
MLOGP
-0.31
XLogP3
-1.1
Consensus LogP
-0.58
Log S (ESOL)
-0.19
Class (ESOL)
Very soluble
Log S (Ali)
-0.14
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.16
Class (SILICOS-IT)
Very 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)
-3.58

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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