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CAS 1339749-29-9 (3-amino-1-azetidinyl)cyclopropylmethanone molecular structure lightbox
CAS RN: 1339749-29-9

(3-amino-1-azetidinyl)cyclopropylmethanone

  • Product code: SSC-041128
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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 1339749-29-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1339749-29-9 / (3-aminoazetidin-1-yl)-cyclopropylmethanone

Standard CAS: 1339749-29-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1339749-29-9
Multi CAS
No
Molecular Formula
C7H12N2O
Molecular Weight
140.180000
Exact Mass
140.094963
SMILES
C1CC1C(=O)N2CC(C2)N
InChI
InChI=1S/C7H12N2O/c8-6-3-9(4-6)7(10)5-1-2-5/h5-6H,1-4,8H2
InChIKey
QEYQLSDFQMDPRE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
37.28
TPSA
46.33

LogP / Solubility

WLOGP
-0.43
MLOGP
-0.39
XLogP3
-0.9
Consensus LogP
-0.57
Log S (ESOL)
-0.37
Class (ESOL)
Very soluble
Log S (Ali)
-0.4
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.33
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-3.88

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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