![CAS 1003959-62-3 2-Ethyl-1,3-Diazaspiro[4.4]Non-1-En-4-One molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1003959-62-3.gif)
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1003959-62-3 / 2-ethyl-1,3-diazaspiro[4.4]non-1-en-4-one
2-ethyl-1,3-diazaspiro[4.4]non-1-en-4-one | MFCD24615238 | 2-ethyl-1,3-diazaspiro[4.4]non-2-en-4-one
Basic Information
CAS
1003959-62-3
Multi CAS
No
Molecular Formula
C9H14N2O
Molecular Weight
166.220000
Exact Mass
166.110613
SMILES
CCC1=NC2(CCCC2)C(=O)N1
InChI
InChI=1S/C9H14N2O/c1-2-7-10-8(12)9(11-7)5-3-4-6-9/h2-6H2,1H3,(H,10,11,12)
InChIKey
OJOXQCNPFVVGAD-UHFFFAOYSA-N
Synonyms
2-ethyl-1,3-diazaspiro[4.4]non-1-en-4-one
MFCD24615238
2-ethyl-1,3-diazaspiro[4.4]non-2-en-4-one
SCHEMBL13539597
SCHEMBL24411594
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.78
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
47.07
TPSA
41.46
LogP / Solubility
WLOGP
1.24
MLOGP
1.08
XLogP3
0.7
Consensus LogP
1.01
Log S (ESOL)
-1.58
Class (ESOL)
Soluble
Log S (Ali)
-1.82
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.89
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)
-2.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
Customers Also Viewed
-
1-Bromo-3-chloro-5-(difluoromethoxy)benzene
- CAS RN: 1004112-67-7
- Product Code: SSC-000987
-
1-(3,5-DIMETHYL-PYRAZOL-1-YLMETHYL)-1 H-PYRAZOLE-3-CARBOXYLIC ACID
- CAS RN: 1004192-86-2
- Product Code: starshine_CAS1004192-86-2
- Purity/Analytical method: >99.0%
-
1-(1-ETHYL-1H-PYRAZOL-3-YL)-ETHANONE
- CAS RN: 1004193-93-4
- Product Code: starshine_CAS1004193-93-4
- Purity/Analytical method: >99.0%
-
2-Methyl-2-[4-(trifluoromethyl)phenyl]propan-1-amine
- CAS RN: 1004282-76-1
- Product Code: SSC-000993
-
-
![CAS 1004282-76-1 2-Methyl-2-[4-(trifluoromethyl)phenyl]propan-1-amine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1004282-76-1.gif)
