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CAS 250714-81-9 2-([(4-BROMOPHENYL)SULFONYL]AMINO)-3-METHYLBUTANOIC ACID molecular structure lightbox
CAS RN: 250714-81-9

2-([(4-BROMOPHENYL)SULFONYL]AMINO)-3-METHYLBUTANOIC ACID

  • Product code: SSC-120594
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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: 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 250714-81-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

250714-81-9 / 2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoic acid

Standard CAS: 250714-81-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
250714-81-9
Multi CAS
No
Molecular Formula
C11H14BrNO4S
Molecular Weight
336.200000
Exact Mass
334.982690
SMILES
CC(C)C(C(=O)O)NS(=O)(=O)C1=CC=C(C=C1)Br
InChI
InChI=1S/C11H14BrNO4S/c1-7(2)10(11(14)15)13-18(16,17)9-5-3-8(12)4-6-9/h3-7,10,13H,1-2H3,(H,14,15)
InChIKey
OWOVDTSLIWUYRA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
70.73
TPSA
83.47

LogP / Solubility

WLOGP
1.84
MLOGP
1.63
XLogP3
2.5
Consensus LogP
1.99
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
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)
-3.47

Drug-likeness / Medicinal Chemistry

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

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