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1052527-52-2 molecular structure
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2-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]acetic acid hydrochloride

ChemBase ID: 11189
Molecular Formular: C11H14ClNO4
Molecular Mass: 259.68616
Monoisotopic Mass: 259.06113561
SMILES and InChIs

SMILES:
O1c2c(OCC1CNCC(=O)O)cccc2.Cl
Canonical SMILES:
OC(=O)CNCC1COc2c(O1)cccc2.Cl
InChI:
InChI=1S/C11H13NO4.ClH/c13-11(14)6-12-5-8-7-15-9-3-1-2-4-10(9)16-8;/h1-4,8,12H,5-7H2,(H,13,14);1H
InChIKey:
WJPZLISMTWMWCG-UHFFFAOYSA-N

Cite this record

CBID:11189 http://www.chembase.cn/molecule-11189.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]acetic acid hydrochloride
IUPAC Traditional name
[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]acetic acid hydrochloride
Synonyms
[(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-amino]-acetic acid hydrochloride
CAS Number
1052527-52-2
MDL Number
MFCD06800569
PubChem SID
160974496
PubChem CID
6602985

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
008129 external link Add to cart Please log in.
Data Source Data ID
PubChem 6602985 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.2862815  H Acceptors
H Donor LogD (pH = 5.5) -1.8116668 
LogD (pH = 7.4) -1.8140448  Log P -1.8116935 
Molar Refractivity 55.4946 cm3 Polarizability 22.244905 Å3
Polar Surface Area 67.79 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

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