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4375-14-8 molecular structure
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octahydro-1H-indole

ChemBase ID: 89260
Molecular Formular: C8H15N
Molecular Mass: 125.2114
Monoisotopic Mass: 125.12044949
SMILES and InChIs

SMILES:
N1CCC2C1CCCC2
Canonical SMILES:
C1CCC2C(C1)NCC2
InChI:
InChI=1S/C8H15N/c1-2-4-8-7(3-1)5-6-9-8/h7-9H,1-6H2
InChIKey:
PDELQDSYLBLPQO-UHFFFAOYSA-N

Cite this record

CBID:89260 http://www.chembase.cn/molecule-89260.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
octahydro-1H-indole
IUPAC Traditional name
octahydro-indole
Synonyms
Perhydro-1H-indole
Octahydro-1H-indole
CAS Number
4375-14-8
MDL Number
MFCD00012080
PubChem SID
162076142
PubChem CID
107275

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 107275 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.7435774  LogD (pH = 7.4) -1.6980721 
Log P 1.4978321  Molar Refractivity 38.4476 cm3
Polarizability 15.551486 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)
Melting Point
84-86°C expand Show data source
Flash Point
59°C expand Show data source
Hydrophobicity(logP)
1.808 expand Show data source
Storage Warning
Flammable/Harmful/Irritant expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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