![CAS 2045894-03-7 (S)-7-(pyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-amine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2045894-03-7.png)
CAS RN: 2045894-03-7
(S)-7-(pyrrolidin-1-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-amine
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260602 | 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2045894-03-7
- Purity/Analytical Methods: >99.0%
2045894-03-7 / (7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-amine
Basic Information
CAS
2045894-03-7
Multi CAS
No
Molecular Formula
C15H22N2
Molecular Weight
230.350000
Exact Mass
230.178299
SMILES
C1CCN(C1)[C@H]2CCC3=C(CC2)C=C(C=C3)N
InChI
InChI=1S/C15H22N2/c16-14-6-3-12-4-7-15(8-5-13(12)11-14)17-9-1-2-10-17/h3,6,11,15H,1-2,4-5,7-10,16H2/t15-/m0/s1
InChIKey
QYLOOOSMNDHSEP-HNNXBMFYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
72.09
TPSA
29.26
LogP / Solubility
WLOGP
2.61
MLOGP
2.3
XLogP3
2.8
Consensus LogP
2.57
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
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)
-2.27
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
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