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25560-00-3 molecular structure
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3-(2-methylpiperidin-1-yl)propan-1-amine

ChemBase ID: 145487
Molecular Formular: C9H20N2
Molecular Mass: 156.2685
Monoisotopic Mass: 156.16264865
SMILES and InChIs

SMILES:
CC1CCCCN1CCCN
Canonical SMILES:
NCCCN1CCCCC1C
InChI:
InChI=1S/C9H20N2/c1-9-5-2-3-7-11(9)8-4-6-10/h9H,2-8,10H2,1H3
InChIKey:
YYAYTNPNFKPFNG-UHFFFAOYSA-N

Cite this record

CBID:145487 http://www.chembase.cn/molecule-145487.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-methylpiperidin-1-yl)propan-1-amine
IUPAC Traditional name
3-(2-methylpiperidin-1-yl)propan-1-amine
Synonyms
1-(3-Aminopropyl)-2-methylhexahydropyridine
2-Methyl-1-piperidinepropanamine
N-(3-Aminopropyl)-2-pipecoline
N-(3-氨丙基)-2-甲基哌啶
CAS Number
25560-00-3
EC Number
247-102-3
MDL Number
MFCD00006517
PubChem SID
24851203
162239692
PubChem CID
520211

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
186112 external link Add to cart Please log in.
Data Source Data ID
PubChem 520211 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -5.130266  LogD (pH = 7.4) -3.0847516 
Log P 0.7200866  Molar Refractivity 49.3641 cm3
Polarizability 19.657892 Å3 Polar Surface Area 29.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
96-97 °C/15 mmHg(lit.) expand Show data source
Flash Point
190.4 °F expand Show data source
88 °C expand Show data source
Density
0.889 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.4765(lit.) expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3267 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
3 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-27-36/37/39-45 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
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 3267 8/PG 3 expand Show data source
Purity
96% expand Show data source
Empirical Formula (Hill Notation)
C9H20N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 186112 external link
Packaging
5 g in glass bottle
Application
Reactant for synthesis of: Photostable near-infrared cyanine dyes1 Quinazolindione derivatives as 5-HT3A receptor antagonists2 Melanocortin-4 receptor antagonists3 Brain penetrant aminoalkyl benzoimidazoles4 Selective nitric oxide formation inhibitors5

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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