CAS RN: 1251004-62-2
4,5,7,8-Tetrahydro-6H-2,3A,6-Triaza-Azulene(WX140762)
- Product code: SSC-029689
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 |
1251004-62-2 / 6,7,8,9-tetrahydro-5H-imidazo[1,5-d][1,4]diazepine
Basic Information
CAS
1251004-62-2
Multi CAS
No
Molecular Formula
C7H11N3
Molecular Weight
137.180000
Exact Mass
137.095297
SMILES
C1CNCCN2C1=CN=C2
InChI
InChI=1S/C7H11N3/c1-2-8-3-4-10-6-9-5-7(1)10/h5-6,8H,1-4H2
InChIKey
HZQOQEVJEPNUOG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.57
H-bond acceptors
3
H-bond donors
1
Molar refractivity
38.8
TPSA
29.85
LogP / Solubility
WLOGP
0.03
MLOGP
0.02
XLogP3
-0.4
Consensus LogP
-0.12
Log S (ESOL)
-1.08
Class (ESOL)
Soluble
Log S (Ali)
-0.71
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.58
Class (SILICOS-IT)
Very 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)
-3.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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