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CAS 130972-89-3 tert-butyl 4-hydroxy-3-MethoxybenzylcarbaMate molecular structure lightbox
CAS RN: 130972-89-3

tert-butyl 4-hydroxy-3-MethoxybenzylcarbaMate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251228 1g / 5g / 25g / 100g Confirm by inquiry Shandong, Shanghai Inquiry
  • Product code: starshine_CAS130972-89-3
  • Purity/Analytical Methods: >99.0%
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130972-89-3 / tert-butyl N-[(4-hydroxy-3-methoxyphenyl)methyl]carbamate

Standard CAS: 130972-89-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
130972-89-3
Multi CAS
No
Molecular Formula
C13H19NO4
Molecular Weight
253.290000
Exact Mass
253.131408
SMILES
CC(C)(C)OC(=O)NCC1=CC(=C(C=C1)O)OC
InChI
InChI=1S/C13H19NO4/c1-13(2,3)18-12(16)14-8-9-5-6-10(15)11(7-9)17-4/h5-7,15H,8H2,1-4H3,(H,14,16)
InChIKey
SAFGFWHMYJRFPH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
67.73
TPSA
67.79

LogP / Solubility

WLOGP
2.43
MLOGP
2.14
XLogP3
2
Consensus LogP
2.19
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54

Drug-likeness / Medicinal Chemistry

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

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