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870851-59-5 molecular structure
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2,3-dihydro-1,4-benzodioxin-5-ylmethanamine hydrochloride

ChemBase ID: 70640
Molecular Formular: C9H12ClNO2
Molecular Mass: 201.65008
Monoisotopic Mass: 201.05565631
SMILES and InChIs

SMILES:
C(N)c1c2c(OCCO2)ccc1.Cl
Canonical SMILES:
NCc1cccc2c1OCCO2.Cl
InChI:
InChI=1S/C9H11NO2.ClH/c10-6-7-2-1-3-8-9(7)12-5-4-11-8;/h1-3H,4-6,10H2;1H
InChIKey:
DWHMQJTVRVLJNL-UHFFFAOYSA-N

Cite this record

CBID:70640 http://www.chembase.cn/molecule-70640.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dihydro-1,4-benzodioxin-5-ylmethanamine hydrochloride
IUPAC Traditional name
2,3-dihydro-1,4-benzodioxin-5-ylmethanamine hydrochloride
Synonyms
(2,3-Dihydrobenzo[b][1,4]dioxin-5-yl)methanamine hydrochloride
2,3-dihydro-1,4-benzodioxin-5-ylmethylamine hydrochloride
CAS Number
870851-59-5
261633-71-0
MDL Number
MFCD04115371
PubChem SID
162036355
PubChem CID
2795039

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2795039 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.2650466  LogD (pH = 7.4) -0.8861223 
Log P 0.6121468  Molar Refractivity 45.4888 cm3
Polarizability 17.997736 Å3 Polar Surface Area 44.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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