![CAS 1100748-66-0 1,9-Diazaspiro[5.5]undecane, 9-(phenylmethyl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1100748-66-0.gif)
CAS RN: 1100748-66-0
1,9-Diazaspiro[5.5]undecane, 9-(phenylmethyl)-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260331 | 500mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1100748-66-0
- Purity/Analytical Methods: >99.0%
1100748-66-0 / 9-benzyl-1,9-diazaspiro[5.5]undecane
9-benzyl-1,9-diazaspiro[5.5]undecane | DTXSID90649124 | 9-Benzyl-1,9-diazaspiro(5.5)undecane
Basic Information
CAS
1100748-66-0
Multi CAS
No
Molecular Formula
C16H24N2
Molecular Weight
244.370000
Exact Mass
244.193949
SMILES
C1CCNC2(C1)CCN(CC2)CC3=CC=CC=C3
InChI
InChI=1S/C16H24N2/c1-2-6-15(7-3-1)14-18-12-9-16(10-13-18)8-4-5-11-17-16/h1-3,6-7,17H,4-5,8-14H2
InChIKey
KPTIPFMUKHVJGL-UHFFFAOYSA-N
Synonyms
9-benzyl-1,9-diazaspiro[5.5]undecane
DTXSID90649124
9-Benzyl-1,9-diazaspiro(5.5)undecane
RefChem:312993
DTXCID10599874
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
75.54
TPSA
15.27
LogP / Solubility
WLOGP
2.79
MLOGP
2.46
XLogP3
2.5
Consensus LogP
2.58
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501
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