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CAS 355017-64-0 4-(4-HYDROXYMETHYL-2-METHOXY-5-NITROPHENOXY)BUTYRIC ACID molecular structure lightbox
CAS RN: 355017-64-0

4-(4-HYDROXYMETHYL-2-METHOXY-5-NITROPHENOXY)BUTYRIC ACID

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250523 10mg / 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS355017-64-0
  • Purity/Analytical Methods: >99.0%
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355017-64-0 / 4-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]butanoic acid

Standard CAS: 355017-64-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
355017-64-0
Multi CAS
No
Molecular Formula
C12H15NO7
Molecular Weight
285.250000
Exact Mass
285.084852
InChI
InChI=1S/C12H15NO7/c1-19-10-5-8(7-14)9(13(17)18)6-11(10)20-4-2-3-12(15)16/h5-6,14H,2-4,7H2,1H3,(H,15,16)
InChIKey
MYBBGZZXDFIZGU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
2
Molar refractivity
67.94
TPSA
119.13

LogP / Solubility

WLOGP
1.34
MLOGP
1.19
XLogP3
0.7
Consensus LogP
1.08
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.59
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)
-3.51

Drug-likeness / Medicinal Chemistry

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

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