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CAS 289889-03-8 3-(METHYLSULFONYL)PHENYLACETIC ACID molecular structure lightbox
CAS RN: 289889-03-8

3-(METHYLSULFONYL)PHENYLACETIC ACID

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260214 250mg / 1g / 5g / 25g Out of stock 8-10 business days Inquiry
  • Product code: SSC-131088
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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 289889-03-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Hong Kong Inquiry

289889-03-8 / 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

Standard CAS: 289889-03-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
289889-03-8
Multi CAS
No
Molecular Formula
C15H21NO4
Molecular Weight
279.330000
Exact Mass
279.147058
InChI
InChI=1S/C15H21NO4/c1-15(2,3)20-14(19)16(10-9-13(17)18)11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,17,18)
InChIKey
BYHPOBHBBHWAIW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
75.34
TPSA
66.84

LogP / Solubility

WLOGP
2.9
MLOGP
2.56
XLogP3
2.1
Consensus LogP
2.52
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.48
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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