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CAS 1225713-29-0 5-broMo-2-MethanesulfonaMidobenzoic acid molecular structure lightbox
CAS RN: 1225713-29-0

5-broMo-2-MethanesulfonaMidobenzoic acid

  • Product code: SSC-025575
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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, 1g, 5g
  • 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 1225713-29-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1225713-29-0 / 5-bromo-2-(methanesulfonamido)benzoic acid

Standard CAS: 1225713-29-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1225713-29-0
Multi CAS
No
Molecular Formula
C8H8BrNO4S
Molecular Weight
294.120000
Exact Mass
292.935740
SMILES
CS(=O)(=O)NC1=C(C=C(C=C1)Br)C(=O)O
InChI
InChI=1S/C8H8BrNO4S/c1-15(13,14)10-7-3-2-5(9)4-6(7)8(11)12/h2-4,10H,1H3,(H,11,12)
InChIKey
JHPDYTWKYXLERH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
59.57
TPSA
83.47

LogP / Solubility

WLOGP
1.52
MLOGP
1.35
XLogP3
2.6
Consensus LogP
1.82
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.19
Class (SILICOS-IT)
Poorly 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)
-3.44

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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