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CAS 21886-12-4 N4-(6-AMINOPYRIMIDIN-4-YL)-SULFANILAMIDE HCL molecular structure lightbox
CAS RN: 21886-12-4

N4-(6-AMINOPYRIMIDIN-4-YL)-SULFANILAMIDE HCL

  • Product code: SSC-105396
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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: 0.25g
  • 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 21886-12-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

21886-12-4 / 4-[(6-aminopyrimidin-4-yl)amino]benzenesulfonamide;hydrochloride

Standard CAS: 21886-12-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21886-12-4
Multi CAS
No
Molecular Formula
C10H12ClN5O2S
Molecular Weight
301.750000
Exact Mass
301.040024
SMILES
C1=CC(=CC=C1NC2=NC=NC(=C2)N)S(=O)(=O)N.Cl
InChI
InChI=1S/C10H11N5O2S.ClH/c11-9-5-10(14-6-13-9)15-7-1-3-8(4-2-7)18(12,16)17;/h1-6H,(H2,12,16,17)(H3,11,13,14,15);1H
InChIKey
XBXQRCJKDCEQBS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
3
Molar refractivity
74.79
TPSA
123.99

LogP / Solubility

WLOGP
0.87
MLOGP
0.78
XLogP3
0.87
Consensus LogP
0.84
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.94

Drug-likeness / Medicinal Chemistry

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

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