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CAS 1229381-08-1 (R)-4-TERT-BUTOXY-4-OXO-2-PHENYLBUTANOIC ACID molecular structure lightbox
CAS RN: 1229381-08-1

(R)-4-TERT-BUTOXY-4-OXO-2-PHENYLBUTANOIC ACID

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250219 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-026631
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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 1229381-08-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1229381-08-1 / (2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid

Standard CAS: 1229381-08-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1229381-08-1
Multi CAS
No
Molecular Formula
C14H18O4
Molecular Weight
250.290000
Exact Mass
250.120509
SMILES
CC(C)(C)OC(=O)C[C@H](C1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C14H18O4/c1-14(2,3)18-12(15)9-11(13(16)17)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,16,17)/t11-/m1/s1
InChIKey
ICZBQHPMSPTRJO-LLVKDONJSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.28
TPSA
63.6

LogP / Solubility

WLOGP
2.59
MLOGP
2.28
XLogP3
2.2
Consensus LogP
2.36
Log S (ESOL)
-3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.41

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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