CAS RN: 438533-54-1
N,N-BIS(TERT-BUTOXYCARBONYL)-O-PHENYLENEDIAMINE
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS438533-54-1
- Purity/Analytical Methods: >99.0%
438533-54-1 / tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
Basic Information
CAS
438533-54-1
Multi CAS
No
Molecular Formula
C16H24N2O4
Molecular Weight
308.370000
Exact Mass
308.173607
InChI
InChI=1S/C16H24N2O4/c1-15(2,3)21-13(19)17-11-9-7-8-10-12(11)18-14(20)22-16(4,5)6/h7-10H,1-6H3,(H,17,19)(H,18,20)
InChIKey
ODPWRGXKKBXCIT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
86.16
TPSA
76.66
LogP / Solubility
WLOGP
4.38
MLOGP
3.87
XLogP3
3.1
Consensus LogP
3.78
Log S (ESOL)
-4.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.54
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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