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CAS 210048-06-9 (S)-2-(2-TERT-BUTOXY-2-OXOETHYL)-3,3-DIMETHYLBUTANOIC ACID molecular structure lightbox
CAS RN: 210048-06-9

(S)-2-(2-TERT-BUTOXY-2-OXOETHYL)-3,3-DIMETHYLBUTANOIC ACID

  • Product code: SSC-099892
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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
  • Available purity: ≥95%
  • Inventory rows with stock: 1
  • 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 210048-06-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 1 In Stock Beijing Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

210048-06-9 / (2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoic acid

Standard CAS: 210048-06-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
210048-06-9
Multi CAS
No
Molecular Formula
C12H22O4
Molecular Weight
230.300000
Exact Mass
230.151809
SMILES
CC(C)(C)[C@H](CC(=O)OC(C)(C)C)C(=O)O
InChI
InChI=1S/C12H22O4/c1-11(2,3)8(10(14)15)7-9(13)16-12(4,5)6/h8H,7H2,1-6H3,(H,14,15)/t8-/m1/s1
InChIKey
XWXLVWPFXFNKHJ-MRVPVSSYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.83
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.04
TPSA
63.6

LogP / Solubility

WLOGP
2.47
MLOGP
2.17
XLogP3
2.3
Consensus LogP
2.31
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
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)
-2.37

Drug-likeness / Medicinal Chemistry

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

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