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CAS 1823301-45-6 Di-Tert-Butyl 6-Hydroxy-1,4-Diazepane-1,4-Dicarboxylate molecular structure lightbox
CAS RN: 1823301-45-6

Di-Tert-Butyl 6-Hydroxy-1,4-Diazepane-1,4-Dicarboxylate

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  • Product code: starshine_CAS1823301-45-6
  • Purity/Analytical Methods: >99.0%
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1823301-45-6 / ditert-butyl 6-hydroxy-1,4-diazepane-1,4-dicarboxylate

Standard CAS: 1823301-45-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1823301-45-6
Multi CAS
No
Molecular Formula
C15H28N2O5
Molecular Weight
316.390000
Exact Mass
316.199822
SMILES
CC(C)(C)OC(=O)N1CCN(CC(C1)O)C(=O)OC(C)(C)C
InChI
InChI=1S/C15H28N2O5/c1-14(2,3)21-12(19)16-7-8-17(10-11(18)9-16)13(20)22-15(4,5)6/h11,18H,7-10H2,1-6H3
InChIKey
CNXHKECPYYPLBF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.87
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
81.62
TPSA
79.31

LogP / Solubility

WLOGP
1.84
MLOGP
1.63
XLogP3
1.2
Consensus LogP
1.56
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.24
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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