CAS RN: 1951439-75-0
2-(2-(((benzhydryloxy)carbonyl)amino)-6-chloro-9H-purin-9-yl)acetic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250317 | 100mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: SSC-092037
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 |
1951439-75-0 / 2-[2-(benzhydryloxycarbonylamino)-6-chloropurin-9-yl]acetic acid
Basic Information
CAS
1951439-75-0
Multi CAS
No
Molecular Formula
C21H16ClN5O4
Molecular Weight
437.800000
Exact Mass
437.089082
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)OC(=O)NC3=NC4=C(C(=N3)Cl)N=CN4CC(=O)O
InChI
InChI=1S/C21H16ClN5O4/c22-18-16-19(27(12-23-16)11-15(28)29)25-20(24-18)26-21(30)31-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,12,17H,11H2,(H,28,29)(H,24,25,26,30)
InChIKey
UASOFVPBAAJJID-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
21
Fraction Csp3
0.1
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
2
Molar refractivity
112.8
TPSA
119.23
LogP / Solubility
WLOGP
3.9
MLOGP
3.46
XLogP3
3.8
Consensus LogP
3.72
Log S (ESOL)
-5.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.46
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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