[email protected]
CAS 117546-56-2 3-AzetidinaMine, 1-(1-Methylethyl)-, hydrochloride (1:2) molecular structure lightbox
CAS RN: 117546-56-2

3-AzetidinaMine, 1-(1-Methylethyl)-, hydrochloride (1:2)

  • Product code: SSC-017403
GET A QUOTE
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
Request Bulk Quote

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 117546-56-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

117546-56-2 / 1-propan-2-ylazetidin-3-amine;dihydrochloride

1-(propan-2-yl)azetidin-3-amine dihydrochloride | RefChem:428461 | 842-993-0

Standard CAS: 117546-56-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
117546-56-2
Multi CAS
No
Molecular Formula
C6H16Cl2N2
Molecular Weight
187.110000
Exact Mass
186.069054
SMILES
CC(C)N1CC(C1)N.Cl.Cl
InChI
InChI=1S/C6H14N2.2ClH/c1-5(2)8-3-6(7)4-8;;/h5-6H,3-4,7H2,1-2H3;2*1H
InChIKey
ZVQXPRGZMDSQAO-UHFFFAOYSA-N
Synonyms
1-(propan-2-yl)azetidin-3-amine dihydrochloride RefChem:428461 842-993-0 1-isopropylazetidin-3-amine dihydrochloride MFCD22422840

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.18
TPSA
29.26

LogP / Solubility

WLOGP
0.88
MLOGP
0.77
XLogP3
0.88
Consensus LogP
0.84
Log S (ESOL)
-1.49
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.73
Class (SILICOS-IT)
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)
-3.24

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us