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3197-42-0 molecular structure
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(2S)-2-methylpiperidine

ChemBase ID: 147217
Molecular Formular: C6H13N
Molecular Mass: 99.17412
Monoisotopic Mass: 99.10479942
SMILES and InChIs

SMILES:
C[C@H]1CCCCN1
Canonical SMILES:
C[C@H]1CCCCN1
InChI:
InChI=1S/C6H13N/c1-6-4-2-3-5-7-6/h6-7H,2-5H2,1H3/t6-/m0/s1
InChIKey:
NNWUEBIEOFQMSS-LURJTMIESA-N

Cite this record

CBID:147217 http://www.chembase.cn/molecule-147217.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-methylpiperidine
IUPAC Traditional name
(2S)-2-methylpiperidine
Synonyms
(S)-(+)-2-Methylpiperidine
(S)-(+)-2-甲基哌啶
CAS Number
3197-42-0
MDL Number
MFCD01862169
PubChem SID
24874282
162241408
PubChem CID
6427443

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
522902 external link Add to cart Please log in.
Data Source Data ID
PubChem 6427443 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.160124  LogD (pH = 7.4) -1.7797133 
Log P 1.0740627  Molar Refractivity 31.2542 cm3
Polarizability 12.598926 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
117-121 °C(lit.) expand Show data source
Flash Point
15 °C expand Show data source
59 °F expand Show data source
Density
0.823 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.446(lit.) expand Show data source
Optical Rotation
[α]20/D +35°, c = 3.5 in hexane expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1993 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-36/37/38 expand Show data source
Safety Statements
16-26-36 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1993 3/PG 2 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C6H13N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 522902 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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