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CAS 98198-13-1 4-AMINO-2-METHANESULFONYL-PYRIMIDINE-5-CARBONITRILE molecular structure lightbox
CAS RN: 98198-13-1

4-AMINO-2-METHANESULFONYL-PYRIMIDINE-5-CARBONITRILE

  • Product code: SSC-212590
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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 98198-13-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

98198-13-1 / 4-amino-2-methylsulfonylpyrimidine-5-carbonitrile

Standard CAS: 98198-13-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
98198-13-1
Multi CAS
No
Molecular Formula
C6H6N4O2S
Molecular Weight
198.210000
Exact Mass
198.021147
InChI
InChI=1S/C6H6N4O2S/c1-13(11,12)6-9-3-4(2-7)5(8)10-6/h3H,1H3,(H2,8,9,10)
InChIKey
VZIQPIVSULONLH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
1
Molar refractivity
44.27
TPSA
109.73

LogP / Solubility

WLOGP
-0.67
MLOGP
-0.59
XLogP3
-0.3
Consensus LogP
-0.52
Log S (ESOL)
-0.92
Class (ESOL)
Very soluble
Log S (Ali)
-0.7
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.52
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.4

Drug-likeness / Medicinal Chemistry

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

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