![CAS 2008714-39-2 ((1R,8S,9S)-BICYCLO[6.1.0]NON-4-YN-9-YL)METHYL 2-AMINOETHYLCARBAMATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2008714-39-2.png)
CAS RN: 2008714-39-2
((1R,8S,9S)-BICYCLO[6.1.0]NON-4-YN-9-YL)METHYL 2-AMINOETHYLCARBAMATE
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS2008714-39-2
- Purity/Analytical Methods: >99.0%
2008714-39-2 / [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-(2-aminoethyl)carbamate
Basic Information
CAS
2008714-39-2
Multi CAS
No
Molecular Formula
C13H20N2O2
Molecular Weight
236.310000
Exact Mass
236.152478
SMILES
C1C[C@@H]2[C@@H](C2COC(=O)NCCN)CCC#C1
InChI
InChI=1S/C13H20N2O2/c14-7-8-15-13(16)17-9-12-10-5-3-1-2-4-6-11(10)12/h10-12H,3-9,14H2,(H,15,16)/t10-,11+,12?
InChIKey
FFWPXKBFGGQLFE-FOSCPWQOSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.77
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
65.12
TPSA
64.35
LogP / Solubility
WLOGP
1.11
MLOGP
0.98
XLogP3
1.4
Consensus LogP
1.16
Log S (ESOL)
-1.74
Class (ESOL)
Soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
Class (SILICOS-IT)
Moderately 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)
-3.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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- Product Code: starshine_CAS2009169-65-5
- Purity/Analytical method: >99.0%
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![CAS 2009169-65-5 Benzaldehyde, 4,4′-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]imino]bis- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2009169-65-5.png)
