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CAS 81870-98-6 4-oxo-3,4-dihydroquinazoline-6-sulfonyl chloride molecular structure lightbox
CAS RN: 81870-98-6

4-oxo-3,4-dihydroquinazoline-6-sulfonyl chloride

  • Product code: SSC-190152
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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 81870-98-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

81870-98-6 / 4-oxo-4aH-quinazoline-6-sulfonyl chloride

Standard CAS: 81870-98-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
81870-98-6
Multi CAS
Yes
Molecular Formula
C8H5CLN2O3S
Molecular Weight
244.660000
Exact Mass
243.970941
InChI
InChI=1S/C8H5ClN2O3S/c9-15(13,14)5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,(H,10,11,12)
InChIKey
OVVWJBGQGDOQIG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
56.42
TPSA
75.93

LogP / Solubility

WLOGP
0.63
MLOGP
0.56
XLogP3
0.5
Consensus LogP
0.56
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.9
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)
-3.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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