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CAS 20818-81-9 2-hydroxy-2-methylpropionaldehyde molecular structure lightbox
CAS RN: 20818-81-9

2-hydroxy-2-methylpropionaldehyde

  • Product code: SSC-097909
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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 20818-81-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

20818-81-9 / 2-hydroxy-2-methylpropanal

Standard CAS: 20818-81-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20818-81-9
Multi CAS
No
Molecular Formula
C4H8O2
Molecular Weight
88.110000
Exact Mass
88.052429
SMILES
CC(C)(C=O)O
InChI
InChI=1S/C4H8O2/c1-4(2,6)3-5/h3,6H,1-2H3
InChIKey
HNVAGBIANFAIIL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
6
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
22.36
TPSA
37.3

LogP / Solubility

WLOGP
-0.04
MLOGP
-0.05
XLogP3
-0.3
Consensus LogP
-0.13
Log S (ESOL)
-0.29
Class (ESOL)
Very soluble
Log S (Ali)
-0.25
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.32
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)
-3.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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