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1173022-85-9 molecular structure
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(3-aminopropyl)({4-[(3-aminopropyl)amino](2H8)butyl})amine tetrahydrochloride

ChemBase ID: 142977
Molecular Formular: C10H30Cl4N4
Molecular Mass: 348.184
Monoisotopic Mass: 346.1224577
SMILES and InChIs

SMILES:
C(CCNCCCN)CNCCCN.Cl.Cl.Cl.Cl
Canonical SMILES:
NCCCNCCCCNCCCN.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
InChIKey:
XLDKUDAXZWHPFH-UHFFFAOYSA-N

Cite this record

CBID:142977 http://www.chembase.cn/molecule-142977.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-aminopropyl)({4-[(3-aminopropyl)amino](2H8)butyl})amine tetrahydrochloride
IUPAC Traditional name
(3-aminopropyl)({4-[(3-aminopropyl)amino](2H8)butyl})amine tetrahydrochloride
Synonyms
N,N′-Bis(3-aminopropyl)-1,4-butanediamine-d8(butane-d8) tetrahydrochloride
Spermine-(butane-d8) tetrahydrochloride
N,N′-双(3-氨基丙基)-1,4-丁二胺-d8(丁烷-d8) 四盐酸盐
亚精胺-丁烷-d8 四盐酸盐
CAS Number
1173022-85-9
MDL Number
MFCD11656106
PubChem SID
162237203
PubChem CID
53442258

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
705330 external link Add to cart Please log in.
Data Source Data ID
PubChem 53442258 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -13.23318  LogD (pH = 7.4) -9.554461 
Log P -1.4540076  Molar Refractivity 62.5582 cm3
Polarizability 25.284222 Å3 Polar Surface Area 76.1 Å2
Rotatable Bonds 11  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
310-311 °C (dec.)(lit.) expand Show data source
Mass Shift
M+8 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
95% (CP) expand Show data source
Isotopic Purity
97 atom % D expand Show data source
Mol. Weight
mol wt 355.99 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
C10D8H18N4· 4HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 705330 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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