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124882-74-2 molecular structure
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2-[(2E)-3-(furan-2-yl)prop-2-enamido]acetic acid

ChemBase ID: 139935
Molecular Formular: C9H9NO4
Molecular Mass: 195.17206
Monoisotopic Mass: 195.05315777
SMILES and InChIs

SMILES:
c1cc(oc1)/C=C/C(=O)NCC(=O)O
Canonical SMILES:
OC(=O)CNC(=O)/C=C/c1ccco1
InChI:
InChI=1S/C9H9NO4/c11-8(10-6-9(12)13)4-3-7-2-1-5-14-7/h1-5H,6H2,(H,10,11)(H,12,13)/b4-3+
InChIKey:
XJVSWKBQMAOKAX-ONEGZZNKSA-N

Cite this record

CBID:139935 http://www.chembase.cn/molecule-139935.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2E)-3-(furan-2-yl)prop-2-enamido]acetic acid
IUPAC Traditional name
[(2E)-3-(furan-2-yl)prop-2-enamido]acetic acid
Synonyms
N-[(2E)-3-(2-Furanyl)-1-oxo-2-propen-1-yl]-glycine
trans-N-(2-Furfurylideneacetyl)glycine
{[(2E)-3-(2-furyl)prop-2-enoyl]amino}acetic acid
N-[(2E)-3-(2-呋喃基)-1-氧代-2-丙烯-1-基]-甘氨酸
反-N-(2-亚糠基乙酰)甘氨酸
CAS Number
124882-74-2
MDL Number
MFCD00080918
PubChem SID
24865565
162234181
PubChem CID
736024

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 736024 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7925997  H Acceptors
H Donor LogD (pH = 5.5) -1.6185269 
LogD (pH = 7.4) -3.1748233  Log P 0.09104966 
Molar Refractivity 48.2543 cm3 Polarizability 18.066324 Å3
Polar Surface Area 79.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
218 - 221°C expand Show data source
218-221 °C(lit.) expand Show data source
Hydrophobicity(logP)
0.694 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C9H9NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 408409 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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