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CAS 333754-84-0 3-(3-HYDROXY-4-METHOXY-PHEPHENYL)-PROPIONALDEHYDE molecular structure lightbox
CAS RN: 333754-84-0

3-(3-HYDROXY-4-METHOXY-PHEPHENYL)-PROPIONALDEHYDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250606 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS333754-84-0
  • Purity/Analytical Methods: >99.0%
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333754-84-0 / 3-(3-hydroxy-4-methoxyphenyl)propanal

Standard CAS: 333754-84-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
333754-84-0
Multi CAS
Yes
Molecular Formula
C10H12O3
Molecular Weight
180.200000
Exact Mass
180.078644
InChI
InChI=1S/C10H12O3/c1-13-10-5-4-8(3-2-6-11)7-9(10)12/h4-7,12H,2-3H2,1H3
InChIKey
QYOYBHCGTRXATB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.04
TPSA
46.53

LogP / Solubility

WLOGP
1.53
MLOGP
1.35
XLogP3
0.6
Consensus LogP
1.16
Log S (ESOL)
-2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.58
Class (SILICOS-IT)
Moderately 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)
-2.73

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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