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CAS 1131594-84-7 3-N-Boc-pentane-1,3-diaMine-HCl molecular structure lightbox
CAS RN: 1131594-84-7

3-N-Boc-pentane-1,3-diaMine-HCl

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Batchno.20250122 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1131594-84-7
  • Purity/Analytical Methods: >99.0%
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1131594-84-7 / tert-butyl N-(1-aminopentan-3-yl)carbamate;hydrochloride

tert-Butyl (1-aminopentan-3-yl)carbamate | 3-N-Boc-pentane-1,3-diamine | SCHEMBL10012149

Standard CAS: 1131594-84-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1131594-84-7
Multi CAS
Yes
Molecular Formula
C10H23ClN2O2
Molecular Weight
238.750000
Exact Mass
238.144806
SMILES
CCC(CCN)NC(=O)OC(C)(C)C.Cl
InChI
InChI=1S/C10H22N2O2.ClH/c1-5-8(6-7-11)12-9(13)14-10(2,3)4;/h8H,5-7,11H2,1-4H3,(H,12,13);1H
InChIKey
ZHDGOHJRICERGX-UHFFFAOYSA-N
Synonyms
tert-Butyl (1-aminopentan-3-yl)carbamate 3-N-Boc-pentane-1,3-diamine SCHEMBL10012149 AKOS011944616 DB-366543

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.9
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
64.37
TPSA
64.35

LogP / Solubility

WLOGP
2.06
MLOGP
1.82
XLogP3
2.06
Consensus LogP
1.98
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.4
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)
-2.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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