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CAS 1171506-89-0 3,9-Diazaspiro[5.5]undecane, 3-(phenylmethyl)-, hydrochloride (1:2) molecular structure lightbox
CAS RN: 1171506-89-0

3,9-Diazaspiro[5.5]undecane, 3-(phenylmethyl)-, hydrochloride (1:2)

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260331 1g / 5g Out of stock 15 business days Inquiry
  • Product code: SSC-016999
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Historical Factory Record

Historical Supply Reference

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  • 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 1171506-89-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1171506-89-0 / 3-benzyl-3,9-diazaspiro[5.5]undecane;dihydrochloride

3-benzyl-3,9-diazaspiro[5.5]undecane dihydrochloride | 3-Benzyl-3,9-diazaspiro(5.5)undecane dihydrochloride | RefChem:497984

Standard CAS: 1171506-89-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1171506-89-0
Multi CAS
No
Molecular Formula
C16H26Cl2N2
Molecular Weight
317.300000
Exact Mass
316.147304
SMILES
C1CNCCC12CCN(CC2)CC3=CC=CC=C3.Cl.Cl
InChI
InChI=1S/C16H24N2.2ClH/c1-2-4-15(5-3-1)14-18-12-8-16(9-13-18)6-10-17-11-7-16;;/h1-5,17H,6-14H2;2*1H
InChIKey
IEBAIHNMIWKNKB-UHFFFAOYSA-N
Synonyms
3-benzyl-3,9-diazaspiro[5.5]undecane dihydrochloride 3-Benzyl-3,9-diazaspiro(5.5)undecane dihydrochloride RefChem:497984 962-005-2 MFCD09910203

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
89.99
TPSA
15.27

LogP / Solubility

WLOGP
3.5
MLOGP
3.09
XLogP3
3.5
Consensus LogP
3.36
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.86
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
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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