CAS RN: 1884712-47-3
cpi-637
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock3 grade groups
- Product code: SSC-087706
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: 0.1g
- 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 |
|---|---|---|---|---|
| 0.1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1884712-47-3 / (4R)-4-methyl-6-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
Basic Information
CAS
1884712-47-3
Multi CAS
No
Molecular Formula
C22H22N6O
Molecular Weight
386.400000
Exact Mass
386.185509
SMILES
C[C@@H]1CC(=O)NC2=CC=CC(=C2N1)C3=CC4=C(C=C3)N(N=C4C5=CN(N=C5)C)C
InChI
InChI=1S/C22H22N6O/c1-13-9-20(29)25-18-6-4-5-16(22(18)24-13)14-7-8-19-17(10-14)21(26-28(19)3)15-11-23-27(2)12-15/h4-8,10-13,24H,9H2,1-3H3,(H,25,29)/t13-/m1/s1
InChIKey
BFTKDWYIRJGJCA-CYBMUJFWSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
20
Fraction Csp3
0.23
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
2
Molar refractivity
114.68
TPSA
76.77
LogP / Solubility
WLOGP
3.78
MLOGP
3.35
XLogP3
2.5
Consensus LogP
3.21
Log S (ESOL)
-5
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.55
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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