CAS RN: 122248-82-2
1,5-bis-Boc-1,5,9-triazanonane
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS122248-82-2
- Purity/Analytical Methods: >99.0%
122248-82-2 / tert-butyl N-(3-aminopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
Basic Information
CAS
122248-82-2
Multi CAS
No
Molecular Formula
C16H33N3O4
Molecular Weight
331.450000
Exact Mass
331.247107
SMILES
CC(C)(C)OC(=O)NCCCN(CCCN)C(=O)OC(C)(C)C
InChI
InChI=1S/C16H33N3O4/c1-15(2,3)22-13(20)18-10-8-12-19(11-7-9-17)14(21)23-16(4,5)6/h7-12,17H2,1-6H3,(H,18,20)
InChIKey
BRTHUYVAYIKJPD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.88
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
90.33
TPSA
93.89
LogP / Solubility
WLOGP
2.49
MLOGP
2.2
XLogP3
1.6
Consensus LogP
2.1
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.72
Class (SILICOS-IT)
Slightly 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)
-2.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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