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16081-45-1 molecular structure
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2,3-dihydro-1,4-benzodioxin-5-amine

ChemBase ID: 64421
Molecular Formular: C8H9NO2
Molecular Mass: 151.16256
Monoisotopic Mass: 151.06332853
SMILES and InChIs

SMILES:
c12c(OCCO1)cccc2N
Canonical SMILES:
Nc1cccc2c1OCCO2
InChI:
InChI=1S/C8H9NO2/c9-6-2-1-3-7-8(6)11-5-4-10-7/h1-3H,4-5,9H2
InChIKey:
DMLRSJNZORFCBD-UHFFFAOYSA-N

Cite this record

CBID:64421 http://www.chembase.cn/molecule-64421.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
IUPAC Traditional name
2,3-dihydro-1,4-benzodioxin-5-amine
Synonyms
2,3-Dihydro-1,4-benzodioxin-5-amine
2,3-Dihydro-1,4-benzodioxin-5-amine
5-Amino-2,3-dihydro-1,4-benzodioxine
CAS Number
16081-45-1
MDL Number
MFCD03695459
PubChem SID
162030160
PubChem CID
11788387

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11788387 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
56 - 58°C expand Show data source
Hydrophobicity(logP)
0.95 expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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