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CAS 139058-18-7 3-BroMo-4-pivalaMidobenzoic acid molecular structure lightbox
CAS RN: 139058-18-7

3-BroMo-4-pivalaMidobenzoic acid

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250802 1g In stock Inquiry
Batchno.20251109 250mg In stock Inquiry
Batchno.20251011 50mg In stock Inquiry
Batchno.20251208 5g In stock Inquiry
  • Product code: SSC-049173
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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: ＞97%
  • 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 139058-18-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

139058-18-7 / 3-bromo-4-(2,2-dimethylpropanoylamino)benzoic acid

Standard CAS: 139058-18-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
139058-18-7
Multi CAS
No
Molecular Formula
C12H14BrNO3
Molecular Weight
300.150000
Exact Mass
299.015710
SMILES
CC(C)(C)C(=O)NC1=C(C=C(C=C1)C(=O)O)Br
InChI
InChI=1S/C12H14BrNO3/c1-12(2,3)11(17)14-9-5-4-7(10(15)16)6-8(9)13/h4-6H,1-3H3,(H,14,17)(H,15,16)
InChIKey
NAOQMMQCVVKTEJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
69.19
TPSA
66.4

LogP / Solubility

WLOGP
3.13
MLOGP
2.77
XLogP3
2.7
Consensus LogP
2.87
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.45
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.33

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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