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6314-43-8 molecular structure
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1-benzothiophen-2-ylmethanamine hydrochloride

ChemBase ID: 55605
Molecular Formular: C9H10ClNS
Molecular Mass: 199.7004
Monoisotopic Mass: 199.02224801
SMILES and InChIs

SMILES:
s1c(cc2c1cccc2)CN.Cl
Canonical SMILES:
NCc1cc2c(s1)cccc2.Cl
InChI:
InChI=1S/C9H9NS.ClH/c10-6-8-5-7-3-1-2-4-9(7)11-8;/h1-5H,6,10H2;1H
InChIKey:
DGXQRMAGSLCKHT-UHFFFAOYSA-N

Cite this record

CBID:55605 http://www.chembase.cn/molecule-55605.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzothiophen-2-ylmethanamine hydrochloride
IUPAC Traditional name
1-benzothiophen-2-ylmethanamine hydrochloride
Synonyms
(1-Benzothien-2-ylmethyl)amine hydrochloride
CAS Number
6314-43-8
MDL Number
MFCD03306018
PubChem SID
162060368
PubChem CID
16956075

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
060778 external link Add to cart Please log in.
Data Source Data ID
PubChem 16956075 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.7330165  LogD (pH = 7.4) 0.7139376 
Log P 2.1074784  Molar Refractivity 47.6556 cm3
Polarizability 19.915094 Å3 Polar Surface Area 26.02 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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