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CAS 1309207-05-3 tert-Butyl 3-(N’-hydroxycarbamimidoyl)-azetidine-1-carboxylate molecular structure lightbox
CAS RN: 1309207-05-3

tert-Butyl 3-(N’-hydroxycarbamimidoyl)-azetidine-1-carboxylate

  • Product code: SSC-037454
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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 1309207-05-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1309207-05-3 / tert-butyl 3-[(Z)-N'-hydroxycarbamimidoyl]azetidine-1-carboxylate

Standard CAS: 1309207-05-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1309207-05-3
Multi CAS
No
Molecular Formula
C9H17N3O3
Molecular Weight
215.250000
Exact Mass
215.126991
SMILES
CC(C)(C)OC(=O)N1CC(C1)/C(=N/O)/N
InChI
InChI=1S/C9H17N3O3/c1-9(2,3)15-8(13)12-4-6(5-12)7(10)11-14/h6,14H,4-5H2,1-3H3,(H2,10,11)
InChIKey
LKMSPPMVVCKIPS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.78
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
54.71
TPSA
88.15

LogP / Solubility

WLOGP
0.6
MLOGP
0.53
Consensus LogP
0.38
Log S (ESOL)
-1.49
Class (ESOL)
Soluble
Log S (Ali)
-1.76
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.68
Class (SILICOS-IT)
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)
-3.61

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

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