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CAS 125988-01-4 (5R)-6-Cyano-5-hydroxy-3-oxo-hexanoic Acid tert-Butyl Ester molecular structure lightbox
CAS RN: 125988-01-4

(5R)-6-Cyano-5-hydroxy-3-oxo-hexanoic Acid tert-Butyl Ester

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250919 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-031378
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 125988-01-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Hong Kong Inquiry
0.25g >95% 1 In Stock Shanghai Inquiry
1g >95% 1 In Stock Beijing Inquiry
5g >95% 1 In Stock Hong Kong Inquiry

125988-01-4 / tert-butyl (5R)-6-cyano-5-hydroxy-3-oxohexanoate

Standard CAS: 125988-01-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
125988-01-4
Multi CAS
No
Molecular Formula
C11H17NO4
Molecular Weight
227.260000
Exact Mass
227.115758
SMILES
CC(C)(C)OC(=O)CC(=O)C[C@@H](CC#N)O
InChI
InChI=1S/C11H17NO4/c1-11(2,3)16-10(15)7-9(14)6-8(13)4-5-12/h8,13H,4,6-7H2,1-3H3/t8-/m1/s1
InChIKey
CCQZKUWBWPJBPY-MRVPVSSYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.73
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
56.32
TPSA
87.39

LogP / Solubility

WLOGP
0.95
MLOGP
0.84
Consensus LogP
0.6
Log S (ESOL)
-1.52
Class (ESOL)
Soluble
Log S (Ali)
-2.11
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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