![CAS 945829-45-8 1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methanamine(SALTDATA: 0.5(COOH)2) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/945829-45-8.gif)
CAS RN: 945829-45-8
1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methanamine(SALTDATA: 0.5(COOH)2)
- Product code: SSC-209657
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 | Beijing | Inquiry |
945829-45-8 / 2-bicyclo[2.2.1]hept-5-enylmethanamine
Basic Information
CAS
945829-45-8
Multi CAS
Yes
Molecular Formula
C8H13N
Molecular Weight
123.200000
Exact Mass
123.104799
InChI
InChI=1S/C8H13N/c9-5-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-5,9H2/t6-,7+,8-/m1/s1
InChIKey
XLBALIGLOMYEKN-GJMOJQLCSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
37.9
TPSA
26.02
LogP / Solubility
WLOGP
1.16
MLOGP
1.01
XLogP3
1
Consensus LogP
1.06
Log S (ESOL)
-1.27
Class (ESOL)
Soluble
Log S (Ali)
-1.41
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.54
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)
-2.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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