CAS RN: 85-18-7
8-Chlorotheophylline
Product Availability
Choose a grade to view its available package options.
6 package records6 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250107 | 25g / 100g / 500g | Confirm by inquiry | Shanghai, Shandong, Guangdong | Inquiry |
- Product code: SSC-192815
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: 25g
- Available purity: ≥98%
- 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 |
|---|---|---|---|---|
| 25g | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
85-18-7 / 8-chloro-1,3-dimethyl-7H-purine-2,6-dione
Basic Information
CAS
85-18-7
Multi CAS
No
Molecular Formula
C7H7ClN4O2
Molecular Weight
214.610000
Exact Mass
214.025753
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Cl
InChI
InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
InChIKey
RYIGNEOBDRVTHA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.29
H-bond acceptors
5
H-bond donors
1
Molar refractivity
51.59
TPSA
72.68
LogP / Solubility
WLOGP
-0.39
MLOGP
-0.34
XLogP3
0.9
Consensus LogP
0.06
Log S (ESOL)
-1.4
Class (ESOL)
Soluble
Log S (Ali)
-1.04
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.73
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)
-4.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
