![CAS 266369-42-0 TERT-BUTYL [(1S)-1-(3-HYDROXYPHENYL)ETHYL]CARBAMATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/266369-42-0.gif)
CAS RN: 266369-42-0
TERT-BUTYL [(1S)-1-(3-HYDROXYPHENYL)ETHYL]CARBAMATE
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS266369-42-0
- Purity/Analytical Methods: >99.0%
266369-42-0 / tert-butyl N-[(1S)-1-(3-hydroxyphenyl)ethyl]carbamate
Basic Information
CAS
266369-42-0
Multi CAS
No
Molecular Formula
C13H19NO3
Molecular Weight
237.290000
Exact Mass
237.136493
InChI
InChI=1S/C13H19NO3/c1-9(10-6-5-7-11(15)8-10)14-12(16)17-13(2,3)4/h5-9,15H,1-4H3,(H,14,16)/t9-/m0/s1
InChIKey
WOFCTRSNCBCJCV-VIFPVBQESA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
65.89
TPSA
58.56
LogP / Solubility
WLOGP
2.98
MLOGP
2.63
XLogP3
2.5
Consensus LogP
2.7
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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