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CAS 277295-50-8 3-(N,N-DIMETHYLSULFAMOYLAMINO)PHENYLBORONIC ACID molecular structure lightbox
CAS RN: 277295-50-8

3-(N,N-DIMETHYLSULFAMOYLAMINO)PHENYLBORONIC ACID

  • Product code: SSC-128062
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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 277295-50-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

277295-50-8 / [3-(dimethylsulfamoylamino)phenyl]boronic acid

Standard CAS: 277295-50-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
277295-50-8
Multi CAS
Yes
Molecular Formula
BC8H13N2O4S
Molecular Weight
244.080000
Exact Mass
244.068908
InChI
InChI=1S/C8H13BN2O4S/c1-11(2)16(14,15)10-8-5-3-4-7(6-8)9(12)13/h3-6,10,12-13H,1-2H3
InChIKey
UHPQMFBFPJCLDX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
62.5
TPSA
89.87

LogP / Solubility

WLOGP
-1.42
MLOGP
-1.24
XLogP3
-1.42
Consensus LogP
-1.36
Log S (ESOL)
-0.48
Class (ESOL)
Very soluble
Log S (Ali)
-0.54
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.55
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)
-5.21

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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