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60762-57-4 molecular structure
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12-methyl-1,4-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-9(16),10,12,14-tetraene; methanesulfonic acid

ChemBase ID: 53614
Molecular Formular: C16H22N2O3S
Molecular Mass: 322.42248
Monoisotopic Mass: 322.13511357
SMILES and InChIs

SMILES:
n12c3c(c4c1ccc(c4)C)CCCC3NCC2.S(=O)(=O)(O)C
Canonical SMILES:
CS(=O)(=O)O.Cc1ccc2c(c1)c1CCCC3c1n2CCN3
InChI:
InChI=1S/C15H18N2.CH4O3S/c1-10-5-6-14-12(9-10)11-3-2-4-13-15(11)17(14)8-7-16-13;1-5(2,3)4/h5-6,9,13,16H,2-4,7-8H2,1H3;1H3,(H,2,3,4)
InChIKey:
PVUYTBQAVAYLDE-UHFFFAOYSA-N

Cite this record

CBID:53614 http://www.chembase.cn/molecule-53614.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
12-methyl-1,4-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-9(16),10,12,14-tetraene; methanesulfonic acid
IUPAC Traditional name
methanesulfonic acid; pirlindole
Synonyms
8-Methyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino-[3,2,1-jk]carbazole methanesulfonate
CAS Number
60762-57-4
MDL Number
MFCD00407230
PubChem SID
162058377
PubChem CID
2829432

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 2829432 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.20114201  LogD (pH = 7.4) 1.8169626 
Log P 3.1047232  Molar Refractivity 70.4207 cm3
Polarizability 28.33594 Å3 Polar Surface Area 16.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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