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Molecule
ID:4239
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₁₂H₂₉N₃
Molecular Mass
215.37876
Exact Mass
215.23614794
Charge
0
InChI
InChI=1S/C12H29N3/c13-9-5-1-3-7-11-15-12-8-4-2-6-10-14/h15H,1-14H2
InChIKey
MRNZSTMRDWRNNR-UHFFFAOYSA-N
Canonic Smiles
NCCCCCCNCCCCCCN
Isomeric Smiles
NCCCCCCNCCCCCCN
Calculated Properties
JChem
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-8.13968
LogD (pH = 7.4)
-7.054009
Log P
1.1460733
Molar Refractivity
68.017
Polarizability
27.457893
Polar Surface Area
64.07
Rotatable Bonds
12
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.86
LOG S
-3.01
Solubility (Water)
2.10e-01 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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General Information
Calculated Properties
•
RDKit
•
JChem
•
ALOGPS 2.1
Data Source
•
Academic Data
•
Commercial Catalog
Names and Identifiers
•
IUPAC name
•
Synonyms
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IUPAC Traditional name
Registration numbers
Properties
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Safety Information
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Physical Property
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Product Information
Related Proteins
Molecular Spectra
Molecule Details
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DrugBank
•
Sigma Aldrich
References
•
PubChem Literature
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From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Academic Data
DrugBank
DB04684
PubChem
8924
Commercial Catalog
Sigma Aldrich
421987
421960
14506
Names and Identifiers
IUPAC name
bis(6-aminohexyl)amine
Synonyms
BIS(HEXAMETHYLENE)TRIAMINE
双(六亚甲基)三胺
Bis(6-aminohexyl)amine
6,6′-Iminodihexylamine
双(6-氨基己基)胺
Bis(hexamethylene)triamine
IUPAC Traditional name
@bis(hexamethylene)triamine
bis(hexamethylene)triamine
Registration numbers
EC Number
205-593-1
CAS Number
143-23-7
Beilstein Number
2323517
MDL Number
MFCD00010448
PubChem CID
8924
PubChem SID
46507515
24866405
160967671
Molecule Details
DrugBank
DB04684
Drug information: experimental
Sigma Aldrich
421987
Packaging
4 L in glass bottle
Legal Information
DuPont product
421960
Packaging
250 mL in glass bottle
References
PubChem Literature
No Data Available
Click here to submit data
Bioactivity
PubChem BioAssay
Registration numbers
•
EC Number
•
CAS Number
•
Beilstein Number
•
MDL Number
•
PubChem CID
•
PubChem SID
Properties
Safety Information
GHS Pictograms
Corrosive to metals, category 1
Skin corrosion, categories 1A,1B,1C
Serious eye damage, category 1
Source
Acute toxicity (oral, dermal, inhalation), category 4
Skin irritation, category 2
Eye irritation, category 2
Skin sensitisation, category 1
Specific Target Organ Toxicity – Single exposure, category 3
Source
European Hazard Symbols
Corrosive (C)
Source
MSDS Link
Download link
Source
Download link
Source
Download link
Source
Packing Group
2
Source
German water hazard class
1
Source
GHS Signal Word
Danger
Source
GHS Hazard statements
H302
-
H314
Source
Risk Statements
22
-
34
Source
Hazard Class
8
Source
RID/ADR
UN 3259 8/PG 2
Source
Safety Statements
26
-
36/37/39
-
45
Source
RTECS
MO1186250
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
Source
GHS Precautionary statements
P280
-
P305+P351+P338
-
P310
Source
UN Number
3259
Source
Storage Temperature
2-8°C
Source
Physical Property
Flash Point
235.4 °F
Source
113 °C
Source
Melting Point
33-36 °C(lit.)
Source
32-37 °C
Source
Refractive Index
n20/D 1.49(lit.)
Source
Density
0.85 g/mL at 20 °C(lit.)
Source
0.931 g/mL at 25 °C
Source
0.879 g/mL at 25 °C
Source
163-165 °C/4 mmHg(lit.)
Source
<0.01 mmHg ( 25 °C)
Source
Product Information
Purity
40%
Source
≥95% (GC)
Source
Linear Formula
NH2(CH2)6NH(CH2)6NH2
Source
Grade
technical grade
Source
technical
Source
Boiling Point
Vapor Pressure
Corrosive (C)