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CAS 235090-36-5 Propanoic acid, 2,3-dihydroxy-, 1,1-dimethylethyl ester molecular structure lightbox
CAS RN: 235090-36-5

Propanoic acid, 2,3-dihydroxy-, 1,1-dimethylethyl ester

  • Product code: SSC-113696
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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: ＞97%
  • 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 235090-36-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

235090-36-5 / tert-butyl 2,3-dihydroxypropanoate

Standard CAS: 235090-36-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
235090-36-5
Multi CAS
No
Molecular Formula
C7H14O4
Molecular Weight
162.180000
Exact Mass
162.089209
SMILES
CC(C)(C)OC(=O)C(CO)O
InChI
InChI=1S/C7H14O4/c1-7(2,3)11-6(10)5(9)4-8/h5,8-9H,4H2,1-3H3
InChIKey
MDLFVEOKOSRWLS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.86
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
38.94
TPSA
66.76

LogP / Solubility

WLOGP
-0.32
MLOGP
-0.28
XLogP3
-0.2
Consensus LogP
-0.27
Log S (ESOL)
-0.51
Class (ESOL)
Very soluble
Log S (Ali)
-0.66
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.69
Class (SILICOS-IT)
Very 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)
-3.94

Drug-likeness / Medicinal Chemistry

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

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