![CAS 750614-22-3 (3-METHOXY-PHENYL)-(6,7,8,9-TETRAHYDRO-5H-[1,2,4]TRIAZOLO[4,3-A]AZEPIN-3-YLMETHYL)-AMINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB1707403.gif)
CAS RN: 750614-22-3
(3-METHOXY-PHENYL)-(6,7,8,9-TETRAHYDRO-5H-[1,2,4]TRIAZOLO[4,3-A]AZEPIN-3-YLMETHYL)-AMINE
- Product code: SSC-184575
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 | Shanghai | Inquiry |
750614-22-3 / 3-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
Basic Information
CAS
750614-22-3
Multi CAS
No
Molecular Formula
C15H20N4O
Molecular Weight
272.350000
Exact Mass
272.163711
InChI
InChI=1S/C15H20N4O/c1-20-13-7-5-6-12(10-13)16-11-15-18-17-14-8-3-2-4-9-19(14)15/h5-7,10,16H,2-4,8-9,11H2,1H3
InChIKey
KSGAOOFLLRQUFN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
11
Fraction Csp3
0.47
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
77.9
TPSA
51.97
LogP / Solubility
WLOGP
2.63
MLOGP
2.32
XLogP3
2
Consensus LogP
2.32
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.09
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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