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CAS 133565-43-2 BOC-THR(BZL)-OL molecular structure lightbox
CAS RN: 133565-43-2

BOC-THR(BZL)-OL

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250803 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS133565-43-2
  • Purity/Analytical Methods: >99.0%
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133565-43-2 / tert-butyl N-[(2R,3R)-1-hydroxy-3-phenylmethoxybutan-2-yl]carbamate

Standard CAS: 133565-43-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
133565-43-2
Multi CAS
No
Molecular Formula
C16H25NO4
Molecular Weight
295.370000
Exact Mass
295.178358
SMILES
C[C@H]([C@@H](CO)NC(=O)OC(C)(C)C)OCC1=CC=CC=C1
InChI
InChI=1S/C16H25NO4/c1-12(20-11-13-8-6-5-7-9-13)14(10-18)17-15(19)21-16(2,3)4/h5-9,12,14,18H,10-11H2,1-4H3,(H,17,19)/t12-,14-/m1/s1
InChIKey
RXDBGDZAKNELGW-TZMCWYRMSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
80.94
TPSA
67.79

LogP / Solubility

WLOGP
2.48
MLOGP
2.19
XLogP3
2.1
Consensus LogP
2.26
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.36
Class (SILICOS-IT)
Slightly 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)
-2.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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