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CAS 111511-89-8 3,3-bis-aminomethyl-oxetane dihydrochloride molecular structure lightbox
CAS RN: 111511-89-8

3,3-bis-aminomethyl-oxetane dihydrochloride

  • Product code: SSC-012208
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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 111511-89-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

111511-89-8 / [3-(aminomethyl)oxetan-3-yl]methanamine;dihydrochloride

AKOS015906933

Standard CAS: 111511-89-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
111511-89-8
Multi CAS
Yes
Molecular Formula
C5H14Cl2N2O
Molecular Weight
189.080000
Exact Mass
188.048319
SMILES
C1C(CO1)(CN)CN.Cl.Cl
InChI
InChI=1S/C5H12N2O.2ClH/c6-1-5(2-7)3-8-4-5;;/h1-4,6-7H2;2*1H
InChIKey
POPWYXVILDNQQS-UHFFFAOYSA-N
Synonyms
AKOS015906933

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
45.86
TPSA
61.27

LogP / Solubility

WLOGP
-0.24
MLOGP
-0.21
XLogP3
-0.24
Consensus LogP
-0.23
Log S (ESOL)
-0.73
Class (ESOL)
Very soluble
Log S (Ali)
-0.94
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.93
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)
-4.04

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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