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CAS 179250-28-3 TERT-BUTYL 4-[2-(HYDROXYMETHYL)PHENYL]TETRAHYDRO-1(2H)-PYRAZINECARBOXYLATE molecular structure lightbox
CAS RN: 179250-28-3

TERT-BUTYL 4-[2-(HYDROXYMETHYL)PHENYL]TETRAHYDRO-1(2H)-PYRAZINECARBOXYLATE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250912 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS179250-28-3
  • Purity/Analytical Methods: >99.0%
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179250-28-3 / tert-butyl 4-[2-(hydroxymethyl)phenyl]piperazine-1-carboxylate

Standard CAS: 179250-28-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
179250-28-3
Multi CAS
No
Molecular Formula
C16H24N2O3
Molecular Weight
292.370000
Exact Mass
292.178693
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=CC=CC=C2CO
InChI
InChI=1S/C16H24N2O3/c1-16(2,3)21-15(20)18-10-8-17(9-11-18)14-7-5-4-6-13(14)12-19/h4-7,19H,8-12H2,1-3H3
InChIKey
MQZUQGHXDLMAKT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
82.38
TPSA
53.01

LogP / Solubility

WLOGP
2.24
MLOGP
1.98
XLogP3
1.8
Consensus LogP
2.01
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
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)
-2.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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