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529-17-9 molecular structure
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(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane

ChemBase ID: 130044
Molecular Formular: C8H15N
Molecular Mass: 125.2114
Monoisotopic Mass: 125.12044949
SMILES and InChIs

SMILES:
N1(C)[C@H]2CC[C@@H]1CCC2
Canonical SMILES:
CN1[C@@H]2CCC[C@H]1CC2
InChI:
InChI=1S/C8H15N/c1-9-7-3-2-4-8(9)6-5-7/h7-8H,2-6H2,1H3/t7-,8+
InChIKey:
XLRPYZSEQKXZAA-OCAPTIKFSA-N

Cite this record

CBID:130044 http://www.chembase.cn/molecule-130044.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane
IUPAC Traditional name
tropane
Synonyms
2,3-Dihydro-8-methylnortropidine
Tropane
8-Methyl-8-azabicyclo[3.2.1]octane
Tropane
8-甲基-8-氮杂双环[3.2.1]辛烷
莨菪烷
CAS Number
529-17-9
MDL Number
MFCD00134482
PubChem SID
162224329
24863569
PubChem CID
637986
CHEBI ID
35615
Chemspider ID
553556
Wikipedia Title
Tropane

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
378704 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.9201919  LogD (pH = 7.4) -1.3498157 
Log P 1.5658672  Molar Refractivity 39.0115 cm3
Polarizability 15.551486 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
163-169 °C expand Show data source
167-169 °C(lit.) expand Show data source
Flash Point
107.6 °F expand Show data source
42 °C expand Show data source
Density
0.9259 at 15 °C expand Show data source
0.931 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.477(lit.) expand Show data source
European Hazard Symbols
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
3 expand Show data source
Risk Statements
10-36/37/38 expand Show data source
Safety Statements
16-26-36 expand Show data source
R expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
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 3 expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C8H15N expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 378704 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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