CAS RN: 168034-31-9
Boc-O-Benzyl-D-threoninol
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250614 | 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS168034-31-9
- Purity/Analytical Methods: >99.0%
168034-31-9 / tert-butyl N-[(2S,3S)-1-hydroxy-3-phenylmethoxybutan-2-yl]carbamate
Basic Information
CAS
168034-31-9
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-/m0/s1
InChIKey
RXDBGDZAKNELGW-JSGCOSHPSA-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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