![CAS 781612-89-3 tert-Butyl 2,4-dichloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/781612-89-3.gif)
CAS RN: 781612-89-3
tert-Butyl 2,4-dichloro-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
- Product code: SSC-187644
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 |
781612-89-3 / 2,4-dichloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
Basic Information
CAS
781612-89-3
Multi CAS
Yes
Molecular Formula
C8H9CL2N3
Molecular Weight
218.080000
Exact Mass
217.017353
InChI
InChI=1S/C8H9Cl2N3/c9-7-5-1-3-11-4-2-6(5)12-8(10)13-7/h11H,1-4H2
InChIKey
RBVKAUNFZLPMEO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.33
TPSA
37.81
LogP / Solubility
WLOGP
1.47
MLOGP
1.3
XLogP3
2
Consensus LogP
1.59
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.3
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)
-3.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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