![CAS 87530-14-1 {3-[(3-AMino-propyl)-Methyl-aMino]-propyl}-carbaMic acid tert-butyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/87530-14-1.gif)
CAS RN: 87530-14-1
{3-[(3-AMino-propyl)-Methyl-aMino]-propyl}-carbaMic acid tert-butyl ester
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS87530-14-1
- Purity/Analytical Methods: >99.0%
87530-14-1 / tert-butyl N-[3-[3-aminopropyl(methyl)amino]propyl]carbamate
Basic Information
CAS
87530-14-1
Multi CAS
Yes
Molecular Formula
C12H27N3O2
Molecular Weight
245.360000
Exact Mass
245.210327
InChI
InChI=1S/C12H27N3O2/c1-12(2,3)17-11(16)14-8-6-10-15(4)9-5-7-13/h5-10,13H2,1-4H3,(H,14,16)
InChIKey
FXXUDMOOSAJDHQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.92
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
70.02
TPSA
67.59
LogP / Solubility
WLOGP
1.18
MLOGP
1.05
XLogP3
0.7
Consensus LogP
0.98
Log S (ESOL)
-1.64
Class (ESOL)
Soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.08
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)
-3.38
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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