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16081-46-2 molecular structure
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2,3-dihydro-1,4-benzodioxin-5-amine hydrochloride

ChemBase ID: 91359
Molecular Formular: C8H10ClNO2
Molecular Mass: 187.6235
Monoisotopic Mass: 187.04000625
SMILES and InChIs

SMILES:
O1c2c(c(ccc2)N)OCC1.Cl
Canonical SMILES:
Nc1cccc2c1OCCO2.Cl
InChI:
InChI=1S/C8H9NO2.ClH/c9-6-2-1-3-7-8(6)11-5-4-10-7;/h1-3H,4-5,9H2;1H
InChIKey:
WBCBWPNJOUYRGW-UHFFFAOYSA-N

Cite this record

CBID:91359 http://www.chembase.cn/molecule-91359.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-amine hydrochloride
IUPAC Traditional name
2,3-dihydro-1,4-benzodioxin-5-amine hydrochloride
Synonyms
2,3-Dihydro-1,4-benzodioxin-5-amine hydrochloride
5-Amino-2,3-dihydro-1,4-benzodioxine hydrochloride
2,3-dihydro-1,4-benzodioxin-5-amine hydrochloride
CAS Number
16081-46-2
MDL Number
MFCD08056380
PubChem SID
162078058
PubChem CID
23299968

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23299968 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.6457511  LogD (pH = 7.4) 0.6573031 
Log P 0.6574524  Molar Refractivity 41.7158 cm3
Polarizability 15.783819 Å3 Polar Surface Area 44.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
199 - 201°C expand Show data source
Hydrophobicity(logP)
0.95 expand Show data source
Storage Warning
Irritant 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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