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MFCD03129300 molecular structure
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(2-chloro-1-methyl-1H-indol-3-yl)methanamine; methanesulfonic acid

ChemBase ID: 15863
Molecular Formular: C11H15ClN2O3S
Molecular Mass: 290.7664
Monoisotopic Mass: 290.04919103
SMILES and InChIs

SMILES:
c1(c(n(c2c1cccc2)C)Cl)CN.CS(=O)(=O)O
Canonical SMILES:
CS(=O)(=O)O.NCc1c(Cl)n(c2c1cccc2)C
InChI:
InChI=1S/C10H11ClN2.CH4O3S/c1-13-9-5-3-2-4-7(9)8(6-12)10(13)11;1-5(2,3)4/h2-5H,6,12H2,1H3;1H3,(H,2,3,4)
InChIKey:
IKUFFBZNQXZRFL-UHFFFAOYSA-N

Cite this record

CBID:15863 http://www.chembase.cn/molecule-15863.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-chloro-1-methyl-1H-indol-3-yl)methanamine; methanesulfonic acid
IUPAC Traditional name
(2-chloro-1-methylindol-3-yl)methanamine; methanesulfonic acid
Synonyms
[(2-Chloro-1-methyl-1H-indol-3-yl)methyl]-amine methanesulfonate
MDL Number
MFCD03129300
PubChem SID
160979170
PubChem CID
17385282

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
016479 external link Add to cart Please log in.
Data Source Data ID
PubChem 17385282 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.2398343  LogD (pH = 7.4) -0.24463174 
Log P 1.7405076  Molar Refractivity 55.3205 cm3
Polarizability 22.56555 Å3 Polar Surface Area 30.95 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

INTERNET

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