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CAS 1417201-88-7 (3R,4S)-3,4-BIS(ETHOXYCARBONYL)HEXANEDIOIC ACID molecular structure lightbox
CAS RN: 1417201-88-7

(3R,4S)-3,4-BIS(ETHOXYCARBONYL)HEXANEDIOIC ACID

  • Product code: SSC-052310
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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 1417201-88-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1417201-88-7 / (3R,4S)-3,4-bis(ethoxycarbonyl)hexanedioic acid

Standard CAS: 1417201-88-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1417201-88-7
Multi CAS
No
Molecular Formula
C12H18O8
Molecular Weight
290.270000
Exact Mass
290.100168
SMILES
CCOC(=O)[C@H](CC(=O)O)[C@H](CC(=O)O)C(=O)OCC
InChI
InChI=1S/C12H18O8/c1-3-19-11(17)7(5-9(13)14)8(6-10(15)16)12(18)20-4-2/h7-8H,3-6H2,1-2H3,(H,13,14)(H,15,16)/t7-,8+
InChIKey
LUQRYMIICZMAKY-OCAPTIKFSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.67
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
2
Molar refractivity
64.75
TPSA
127.2

LogP / Solubility

WLOGP
0.29
MLOGP
0.27
XLogP3
-0.3
Consensus LogP
0.09
Log S (ESOL)
-1.23
Class (ESOL)
Soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
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)
-4.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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