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CAS 77858-21-0 5-(2-formyl-3-hydroxyphenoxy)valeric acid molecular structure lightbox
CAS RN: 77858-21-0

5-(2-formyl-3-hydroxyphenoxy)valeric acid

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250401 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS77858-21-0
  • Purity/Analytical Methods: >99.0%
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77858-21-0 / 5-(2-formyl-3-hydroxyphenoxy)pentanoic acid

Standard CAS: 77858-21-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
77858-21-0
Multi CAS
Yes
Molecular Formula
C12H14O5
Molecular Weight
238.240000
Exact Mass
238.084124
InChI
InChI=1S/C12H14O5/c13-8-9-10(14)4-3-5-11(9)17-7-2-1-6-12(15)16/h3-5,8,14H,1-2,6-7H2,(H,15,16)
InChIKey
NSUDGNLOXMLAEB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
60.48
TPSA
83.83

LogP / Solubility

WLOGP
1.84
MLOGP
1.62
XLogP3
1.8
Consensus LogP
1.75
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.87

Drug-likeness / Medicinal Chemistry

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

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