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403982-64-9 molecular structure
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(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})amine dihydrate

ChemBase ID: 157940
Molecular Formular: C10H30N4O2
Molecular Mass: 238.3708
Monoisotopic Mass: 238.23687622
SMILES and InChIs

SMILES:
C(CCNCCCN)CNCCCN.O.O
Canonical SMILES:
NCCCNCCCCNCCCN.O.O
InChI:
InChI=1S/C10H26N4.2H2O/c11-5-3-9-13-7-1-2-8-14-10-4-6-12;;/h13-14H,1-12H2;2*1H2
InChIKey:
MTNRSMVAYLLBAV-UHFFFAOYSA-N

Cite this record

CBID:157940 http://www.chembase.cn/molecule-157940.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-aminopropyl)({4-[(3-aminopropyl)amino]butyl})amine dihydrate
IUPAC Traditional name
spermine dihydrate
Synonyms
Gerontine
Musculamine
N,N′-Bis(3-aminopropyl)-1,4-diaminobutane
Neuridine
Spermine dihydrate
N,N′-双(3-氨丙基)-1,4-丁二胺
精素
肌胺
肝胺
精胺 二水合物
CAS Number
403982-64-9
EC Number
200-754-2
MDL Number
MFCD01459904
Beilstein Number
7526933
PubChem SID
24888220
162252076
PubChem CID
20849112

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
85588 external link Add to cart Please log in.
Data Source Data ID
PubChem 20849112 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five true  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 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
H2O: soluble1 M at 20 °C, clear, colorless expand Show data source
Melting Point
63-64 °C expand Show data source
Absorption Wavelength
λ: 260 nm Amax: 0.20 expand Show data source
λ: 280 nm Amax: 0.20 expand Show data source
pH
12.0-13.5 (25 °C, 1 M in H2O) expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3259 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 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
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3259 8/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Gene Information
human ... GRIN2B(2904)rat ... Grin2a(24409) expand Show data source
Purity
≥99.5% (GC) expand Show data source
Impurities
insoluble matter, passes filter test expand Show data source
Cation Traces
Al: ≤5 mg/kg expand Show data source
As: ≤0.1 mg/kg expand Show data source
Ba: ≤5 mg/kg expand Show data source
Bi: ≤5 mg/kg expand Show data source
Ca: ≤10 mg/kg expand Show data source
Cd: ≤5 mg/kg expand Show data source
Co: ≤5 mg/kg expand Show data source
Cr: ≤5 mg/kg expand Show data source
Cu: ≤5 mg/kg expand Show data source
Fe: ≤5 mg/kg expand Show data source
K: ≤50 mg/kg expand Show data source
Li: ≤5 mg/kg expand Show data source
Mg: ≤5 mg/kg expand Show data source
Mn: ≤5 mg/kg expand Show data source
Mo: ≤5 mg/kg expand Show data source
Na: ≤50 mg/kg expand Show data source
Ni: ≤5 mg/kg expand Show data source
Pb: ≤5 mg/kg expand Show data source
Sr: ≤5 mg/kg expand Show data source
Zn: ≤5 mg/kg expand Show data source
Antion Traces
chloride (Cl-): ≤50 mg/kg expand Show data source
sulfate (SO42-): ≤50 mg/kg expand Show data source
λ
1 M in H2O expand Show data source
Product Line
BioUltra expand Show data source
Linear Formula
NH2(CH2)3NH(CH2)4NH(CH2)3NH2 · 2H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 85588 external link
Other Notes
Polyamines: Review1; Inhibitor of ATPase2,3; DNA polymerase4; ribonuclease5
Biochem/physiol Actions
Mixed NMDA agonist/antagonist at the polyamine site. Neuroprotective effects have been observed at high concentrations (1 mM), while neurotoxicity is observed at lower concentrations. It enhances agonist effectiveness at the strychnine-insensitive glycine site. Plays a role in cellular proliferation and differentiation; inhibits neuronal nitric oxide synthase (nNOS).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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