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CAS 680185-89-1 Propanal, 3-(2-methoxyphenoxy)- (9CI) molecular structure lightbox
CAS RN: 680185-89-1

Propanal, 3-(2-methoxyphenoxy)- (9CI)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260228 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS680185-89-1
  • Purity/Analytical Methods: >99.0%
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680185-89-1 / 3-(2-methoxyphenoxy)propanal

Standard CAS: 680185-89-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
680185-89-1
Multi CAS
No
Molecular Formula
C10H12O3
Molecular Weight
180.200000
Exact Mass
180.078644
InChI
InChI=1S/C10H12O3/c1-12-9-5-2-3-6-10(9)13-8-4-7-11/h2-3,5-7H,4,8H2,1H3
InChIKey
AEPRZNOOGRRPFB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
49.17
TPSA
35.53

LogP / Solubility

WLOGP
1.66
MLOGP
1.46
XLogP3
1
Consensus LogP
1.37
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
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)
-2.64

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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