CAS RN: 788824-50-0
N-tert-Butoxycarbonyl 3-IodotyraMine
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260220 | 50mg / 250mg / 1g / 5g | Confirm by inquiry | Shandong | Inquiry |
- Product code: starshine_CAS788824-50-0
- Purity/Analytical Methods: >99.0%
788824-50-0 / tert-butyl N-[2-(4-hydroxy-3-iodophenyl)ethyl]carbamate
Basic Information
CAS
788824-50-0
Multi CAS
No
Molecular Formula
C13H18InO3
Molecular Weight
363.190000
Exact Mass
363.033140
InChI
InChI=1S/C13H18INO3/c1-13(2,3)18-12(17)15-7-6-9-4-5-11(16)10(14)8-9/h4-5,8,16H,6-7H2,1-3H3,(H,15,17)
InChIKey
VJMBWFNUOPTEOS-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
3
H-bond donors
2
Molar refractivity
78.76
TPSA
58.56
LogP / Solubility
WLOGP
3.06
MLOGP
2.72
XLogP3
3.2
Consensus LogP
2.99
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.92
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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