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500731-75-9 molecular structure
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1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethanamine

ChemBase ID: 306420
Molecular Formular: C13H18N2
Molecular Mass: 202.29542
Monoisotopic Mass: 202.14699859
SMILES and InChIs

SMILES:
c12c3cc(cc1CCCN2CCC3)CN
Canonical SMILES:
NCc1cc2CCCN3c2c(c1)CCC3
InChI:
InChI=1S/C13H18N2/c14-9-10-7-11-3-1-5-15-6-2-4-12(8-10)13(11)15/h7-8H,1-6,9,14H2
InChIKey:
ANYIDUGXCDMMJR-UHFFFAOYSA-N

Cite this record

CBID:306420 http://www.chembase.cn/molecule-306420.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethanamine
IUPAC Traditional name
1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethanamine
Synonyms
(2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinolin-9-ylmethyl)amine
CAS Number
500731-75-9
MDL Number
MFCD06408760

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.89041173  LogD (pH = 7.4) -0.040805735 
Log P 2.1759725  Molar Refractivity 64.7812 cm3
Polarizability 24.290852 Å3 Polar Surface Area 29.26 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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