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CAS 1159822-76-0 5-Benzyl-2,5-diaza-spiro[3.4]octanedihydrochloride molecular structure lightbox
CAS RN: 1159822-76-0

5-Benzyl-2,5-diaza-spiro[3.4]octanedihydrochloride

  • Product code: SSC-015901
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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 1159822-76-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

1159822-76-0 / 5-benzyl-2,5-diazaspiro[3.4]octane;dihydrochloride

5-Benzyl-2,5-diaza-spiro[3.4]octane dihydrochloride | 5-Benzyl-2,5-diaza-spiro(3.4)octane dihydrochloride | RefChem:532568

Standard CAS: 1159822-76-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1159822-76-0
Multi CAS
Yes
Molecular Formula
C13H20Cl2N2
Molecular Weight
275.210000
Exact Mass
274.100354
SMILES
C1CC2(CNC2)N(C1)CC3=CC=CC=C3.Cl.Cl
InChI
InChI=1S/C13H18N2.2ClH/c1-2-5-12(6-3-1)9-15-8-4-7-13(15)10-14-11-13;;/h1-3,5-6,14H,4,7-11H2;2*1H
InChIKey
RACWBOYLAADTNQ-UHFFFAOYSA-N
Synonyms
5-Benzyl-2,5-diaza-spiro[3.4]octane dihydrochloride 5-Benzyl-2,5-diaza-spiro(3.4)octane dihydrochloride RefChem:532568 848-713-3 5-Benzyl-2,5-diazaspiro[3.4]octane dihydrochloride

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
76.18
TPSA
15.27

LogP / Solubility

WLOGP
2.47
MLOGP
2.18
XLogP3
2.47
Consensus LogP
2.37
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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