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CAS 5878-61-5 7-(2-Chloroethyl)theophylline molecular structure lightbox
CAS RN: 5878-61-5

7-(2-Chloroethyl)theophylline

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250412 1g / 5g / 25g / 100g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: SSC-167098
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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: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 5878-61-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Shanghai Inquiry

5878-61-5 / 7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione

Standard CAS: 5878-61-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5878-61-5
Multi CAS
Yes
Molecular Formula
C9H11CLN4O2
Molecular Weight
242.660000
Exact Mass
242.057053
InChI
InChI=1S/C9H11ClN4O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5H,3-4H2,1-2H3
InChIKey
QCIARNIKNKKHFH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
60.94
TPSA
61.82

LogP / Solubility

WLOGP
-0.33
MLOGP
-0.28
XLogP3
0.1
Consensus LogP
-0.17
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-1.31
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.21
Class (SILICOS-IT)
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)
-4.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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