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345991-81-3 molecular structure
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methyl 5-[(2-chloroacetamido)methyl]furan-2-carboxylate

ChemBase ID: 311833
Molecular Formular: C9H10ClNO4
Molecular Mass: 231.633
Monoisotopic Mass: 231.02983549
SMILES and InChIs

SMILES:
c1(oc(cc1)CNC(=O)CCl)C(=O)OC
Canonical SMILES:
ClCC(=O)NCc1ccc(o1)C(=O)OC
InChI:
InChI=1S/C9H10ClNO4/c1-14-9(13)7-3-2-6(15-7)5-11-8(12)4-10/h2-3H,4-5H2,1H3,(H,11,12)
InChIKey:
GCUIIZROYFZOCF-UHFFFAOYSA-N

Cite this record

CBID:311833 http://www.chembase.cn/molecule-311833.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-[(2-chloroacetamido)methyl]furan-2-carboxylate
IUPAC Traditional name
methyl 5-[(2-chloroacetamido)methyl]furan-2-carboxylate
Synonyms
methyl 5-{[(chloroacetyl)amino]methyl}-2-furoate
CAS Number
345991-81-3
MDL Number
MFCD02029657

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.43892294  LogD (pH = 7.4) 0.4384162 
Log P 0.4389294  Molar Refractivity 53.0221 cm3
Polarizability 20.382235 Å3 Polar Surface Area 68.54 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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