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CAS 598-35-6 Propanal, 2-hydroxy- molecular structure lightbox
CAS RN: 598-35-6

Propanal, 2-hydroxy-

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2 package records2 with current stock2 grade groups
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Batchno.20250523 1ml In stock Inquiry
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Batchno.20251021 1ml In stock Shanghai, Shandong, Guangdong Inquiry
  • Product code: starshine_CAS598-35-6
  • Purity/Analytical Methods: >99.0%
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598-35-6 / 2-hydroxypropanal

Standard CAS: 598-35-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
598-35-6
Multi CAS
Yes
Molecular Formula
C3H6O2
Molecular Weight
74.080000
Exact Mass
74.036779
InChI
InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3
InChIKey
BSABBBMNWQWLLU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
17.74
TPSA
37.3

LogP / Solubility

WLOGP
-0.43
MLOGP
-0.4
XLogP3
-0.5
Consensus LogP
-0.44
Log S (ESOL)
0.04
Class (ESOL)
Highly soluble
Log S (Ali)
0.15
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.1
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
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)
-3.48

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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