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462-94-2 molecular structure
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pentane-1,5-diamine

ChemBase ID: 3495
Molecular Formular: C5H14N2
Molecular Mass: 102.17806
Monoisotopic Mass: 102.11569846
SMILES and InChIs

SMILES:
NCCCCCN
Canonical SMILES:
NCCCCCN
InChI:
InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2
InChIKey:
VHRGRCVQAFMJIZ-UHFFFAOYSA-N

Cite this record

CBID:3495 http://www.chembase.cn/molecule-3495.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentane-1,5-diamine
ethyl 2-(hydroxymethyl)prop-2-enoate
IUPAC Traditional name
pentane-1,5-diamine
cadaverine
ethyl 2-(hydroxymethyl)prop-2-enoate
Synonyms
Pentane-1,5-Diamine
1,5-Diaminopentane
1,5-Diaminopentane;1,5-Pentanediamine
Pentamethylenediamine
CADAVERINE
1,5-Pentanediamine
Cadavarine
1,5-Diaminopentane
Ethyl 2-(hydroxymethyl)acrylate
1,5-Pentanediamine
Cadaverine
1,5-二氨基戊烷
1,5-二氨基戊烷
1,5-戊二胺
五亚甲基二胺
尸胺
CAS Number
462-94-2
10029-04-6
EC Number
207-329-0
MDL Number
MFCD00008239
Beilstein Number
1697256
Merck Index
141609
PubChem SID
46508984
24860027
160966934
24893671
PubChem CID
273
CHEBI ID
18127
CHEMBL
119296
Chemspider ID
13866593
DrugBank ID
DB03854
Gmelin ID
2310
KEGG ID
C01672
MeSH Name
Cadaverine
Unique Ingredient Identifier
L90BEN6OLL
Wikipedia Title
Cadaverine

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
H Acceptors H Donor
LogD (pH = 5.5) -6.4485226  LogD (pH = 7.4) -5.6088495 
Log P -0.4005516  Molar Refractivity 31.9796 cm3
Polarizability 13.012255 Å3 Polar Surface Area 52.04 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Log P -0.27  LOG S -0.06 
Solubility (Water) 8.91e+01 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
colorless to light yellow liquid expand Show data source
Colourless liquid expand Show data source
Melting Point
14-16 °C(lit.) expand Show data source
9°C expand Show data source
9°C expand Show data source
Boiling Point
178-180 °C(lit.) expand Show data source
178-180°C expand Show data source
178-180°C expand Show data source
179.05°C (452.2K) expand Show data source
Flash Point
143.6 °F expand Show data source
62 °C expand Show data source
62.7°C expand Show data source
Density
0.869 g/mL at 20 °C expand Show data source
0.873 expand Show data source
0.873 g/ml expand Show data source
0.873 g/mL expand Show data source
0.873 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.458 expand Show data source
1.4585 expand Show data source
n20/D 1.458 expand Show data source
n20/D 1.458(lit.) expand Show data source
Partition Coefficient
-0.123 expand Show data source
Hydrophobicity(logP)
-0.435 expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
Air Sensitive & Hygroscopic expand Show data source
Corrosive/Store under Argon expand Show data source
RTECS
SA0200000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
1760 expand Show data source
2735 expand Show data source
UN2735 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
II expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
34 expand Show data source
R:34 expand Show data source
R34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
S:26-27/28-36/37/39-46-64 expand Show data source
S26, S36/37/39, S45 expand Show data source
EU Classification
C9 expand Show data source
EU Hazard Identification Number
8B expand Show data source
Emergency Response Guidebook(ERG) Number
154 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS corrosion expand Show data source
GHS05 expand Show data source
GHS Signal Word
DANGER expand Show data source
Danger expand Show data source
GHS Hazard statements
314 expand Show data source
H314 expand Show data source
H314-H318-H227 expand Show data source
GHS Precautionary statements
280, 305+351+338, 310 expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
P280-P305+P351+P338-P309-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2735 8/PG 3 expand Show data source
Purity
~99% expand Show data source
≥97.0% (GC) expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
NH2(CH2)5NH2 expand Show data source
Classification
Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02101181 external link
Free Base
Purity: ~99%
This is a colorless to pale yellow liquid which may darken with storage.
1 ml = approx. 0.87 g
DrugBank - DB03854 external link
Item Information
Drug Groups experimental
Description A foul-smelling diamine formed by bacterial decarboxylation of lysine. [PubChem]
Sigma Aldrich - D22606 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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