![CAS 1100748-67-1 1,9-Diazaspiro[5.5]undecane-9-carboxylic acid, 1-(phenylmethyl)-, 1,1-dimethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1100748-67-1.gif)
CAS RN: 1100748-67-1
1,9-Diazaspiro[5.5]undecane-9-carboxylic acid, 1-(phenylmethyl)-, 1,1-dimethylethyl ester
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260410 | 500mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1100748-67-1
- Purity/Analytical Methods: >99.0%
1100748-67-1 / tert-butyl 1-benzyl-1,9-diazaspiro[5.5]undecane-9-carboxylate
tert-butyl 1-benzyl-1,9-diazaspiro[5.5]undecane-9-carboxylate | DTXSID70649142 | tert-Butyl 1-benzyl-1,9-diazaspiro(5.5)undecane-9-carboxylate
Basic Information
CAS
1100748-67-1
Multi CAS
No
Molecular Formula
C21H32N2O2
Molecular Weight
344.500000
Exact Mass
344.246378
SMILES
CC(C)(C)OC(=O)N1CCC2(CCCCN2CC3=CC=CC=C3)CC1
InChI
InChI=1S/C21H32N2O2/c1-20(2,3)25-19(24)22-15-12-21(13-16-22)11-7-8-14-23(21)17-18-9-5-4-6-10-18/h4-6,9-10H,7-8,11-17H2,1-3H3
InChIKey
JVOCUYAQMDVMEQ-UHFFFAOYSA-N
Synonyms
tert-butyl 1-benzyl-1,9-diazaspiro[5.5]undecane-9-carboxylate
DTXSID70649142
tert-Butyl 1-benzyl-1,9-diazaspiro(5.5)undecane-9-carboxylate
RefChem:383105
DTXCID90599892
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
100.48
TPSA
32.78
LogP / Solubility
WLOGP
4.44
MLOGP
3.93
XLogP3
3.9
Consensus LogP
4.09
Log S (ESOL)
-4.82
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.83
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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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