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CAS 1173022-85-9 Spermine-[D8].4HCl molecular structure lightbox
CAS RN: 1173022-85-9

Spermine-[D8].4HCl

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Batchno.20260405 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1173022-85-9
  • Purity/Analytical Methods: >99.0%
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1173022-85-9 / N,N'-bis(3-aminopropyl)-1,1,2,2,3,3,4,4-octadeuteriobutane-1,4-diamine;tetrahydrochloride

DTXSID30703032 | N~1~,N~4~-Bis(3-aminopropyl)(~2~H_8_)butane-1,4-diamine--hydrogen chloride (1/4) | RefChem:366032

Standard CAS: 1173022-85-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1173022-85-9
Multi CAS
No
Molecular Formula
C10H30Cl4N4
Molecular Weight
356.200000
Exact Mass
356.169722
SMILES
[2H]C([2H])(C([2H])([2H])C([2H])([2H])NCCCN)C([2H])([2H])NCCCN.Cl.Cl.Cl.Cl
InChI
InChI=1S/C10H26N4.4ClH/c11-5-3-9-13-7-1-2-8-14-10-4-6-12;;;;/h13-14H,1-12H2;4*1H/i1D2,2D2,7D2,8D2;;;;
InChIKey
XLDKUDAXZWHPFH-XDLCHPJXSA-N
Synonyms
DTXSID30703032 N~1~,N~4~-Bis(3-aminopropyl)(~2~H_8_)butane-1,4-diamine--hydrogen chloride (1/4) RefChem:366032 DTXCID30653780 Spermine-butane-d8 tetrahydrochloride

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
1
Rotatable bonds
11
H-bond acceptors
4
H-bond donors
4
Molar refractivity
91.31
TPSA
76.1

LogP / Solubility

WLOGP
1.33
MLOGP
1.19
XLogP3
1.33
Consensus LogP
1.28
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.35
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501

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