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CAS 99865-70-0 4-FORMYLPHENOXY-BUTYRIC ACID molecular structure lightbox
CAS RN: 99865-70-0

4-FORMYLPHENOXY-BUTYRIC ACID

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260429 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS99865-70-0
  • Purity/Analytical Methods: >99.0%
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99865-70-0 / 4-(4-formylphenoxy)butanoic acid

Standard CAS: 99865-70-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
99865-70-0
Multi CAS
No
Molecular Formula
C11H12O4
Molecular Weight
208.210000
Exact Mass
208.073559
InChI
InChI=1S/C11H12O4/c12-8-9-3-5-10(6-4-9)15-7-1-2-11(13)14/h3-6,8H,1-2,7H2,(H,13,14)
InChIKey
GKECISRCTNHSNA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.19
TPSA
63.6

LogP / Solubility

WLOGP
1.74
MLOGP
1.53
XLogP3
1.2
Consensus LogP
1.49
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.18
Class (SILICOS-IT)
Poorly 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)
-2.75

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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