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CAS 52853-40-4 6-(Bromomethyl)-2,4-pteridinediamine hydrobromide molecular structure lightbox
CAS RN: 52853-40-4

6-(Bromomethyl)-2,4-pteridinediamine hydrobromide

Product Availability

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4 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250111 1g In stock Inquiry
Batchno.20250620 250mg In stock Inquiry
Batchno.20260508 25g Out of stock Inquiry
Batchno.20250921 5g Out of stock Inquiry
  • Product code: SSC-159994
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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: 1g
  • Available purity: ≥95%
  • 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 52853-40-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

52853-40-4 / 6-(bromomethyl)pteridine-2,4-diamine;hydrobromide

Standard CAS: 52853-40-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
52853-40-4
Multi CAS
No
Molecular Formula
C7H8BR2N6
Molecular Weight
335.990000
Exact Mass
335.915670
InChI
InChI=1S/C7H7BrN6.BrH/c8-1-3-2-11-6-4(12-3)5(9)13-7(10)14-6;/h2H,1H2,(H4,9,10,11,13,14);1H
InChIKey
KMQIBGKVZDBGAH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
2
Molar refractivity
66.91
TPSA
103.6

LogP / Solubility

WLOGP
1.06
MLOGP
0.95
XLogP3
1.06
Consensus LogP
1.02
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.84
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.02

Drug-likeness / Medicinal Chemistry

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

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