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1446-27-1 molecular structure
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2,3-dihydro-1,4-benzodioxin-2-ylmethanamine hydrochloride

ChemBase ID: 231950
Molecular Formular: C9H12ClNO2
Molecular Mass: 201.65008
Monoisotopic Mass: 201.05565631
SMILES and InChIs

SMILES:
O1c2c(OCC1CN)cccc2.Cl
Canonical SMILES:
NCC1COc2c(O1)cccc2.Cl
InChI:
InChI=1S/C9H11NO2.ClH/c10-5-7-6-11-8-3-1-2-4-9(8)12-7;/h1-4,7H,5-6,10H2;1H
InChIKey:
QIPSWJFYYUTYHX-UHFFFAOYSA-N

Cite this record

CBID:231950 http://www.chembase.cn/molecule-231950.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dihydro-1,4-benzodioxin-2-ylmethanamine hydrochloride
(2,3-dihydro-1,4-benzodioxin-2-yl)methanamine hydrochloride
IUPAC Traditional name
1,4-benzodioxan-2-methylamine hydrochloride
Synonyms
1-(2,3-dihydro-1,4-benzodioxin-2-yl)methanamine hydrochloride
2,3-Dihydro-1,4-Benzodioxin-2-methanamine hydrochloride
2,3-DIHYDRO-BENZO[1,4]DIOXIN-2-YLMETHYLAMINE HYDROCHLORIDE
CAS Number
1446-27-1
MDL Number
MFCD01309162
PubChem SID
164287860
PubChem CID
2849836

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2849836 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.1675088  LogD (pH = 7.4) -0.8878898 
Log P 0.7491616  Molar Refractivity 44.6354 cm3
Polarizability 18.002054 Å3 Polar Surface Area 44.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
195 - 197°C expand Show data source
Hydrophobicity(logP)
1.193 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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