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15205-27-3 molecular structure
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(2H-1,3-benzodioxol-5-ylmethyl)(methyl)amine hydrochloride

ChemBase ID: 55188
Molecular Formular: C9H12ClNO2
Molecular Mass: 201.65008
Monoisotopic Mass: 201.05565631
SMILES and InChIs

SMILES:
c1cc(cc2c1OCO2)CNC.Cl
Canonical SMILES:
CNCc1ccc2c(c1)OCO2.Cl
InChI:
InChI=1S/C9H11NO2.ClH/c1-10-5-7-2-3-8-9(4-7)12-6-11-8;/h2-4,10H,5-6H2,1H3;1H
InChIKey:
KBQQSMNMBJRWCS-UHFFFAOYSA-N

Cite this record

CBID:55188 http://www.chembase.cn/molecule-55188.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2H-1,3-benzodioxol-5-ylmethyl)(methyl)amine hydrochloride
IUPAC Traditional name
(2H-1,3-benzodioxol-5-ylmethyl)(methyl)amine hydrochloride
Synonyms
(1,3-Benzodioxol-5-ylmethyl)methylamine hydrochloride
CAS Number
15205-27-3
MDL Number
MFCD07106761
PubChem SID
162059951
PubChem CID
17290662

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 17290662 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.0020435  LogD (pH = 7.4) -0.8309633 
Log P 1.1548281  Molar Refractivity 45.0729 cm3
Polarizability 17.99485 Å3 Polar Surface Area 30.49 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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