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731016-38-9 molecular structure
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2-(4,5-dimethyl-1H-imidazol-1-yl)acetic acid

ChemBase ID: 309888
Molecular Formular: C7H10N2O2
Molecular Mass: 154.1665
Monoisotopic Mass: 154.07422757
SMILES and InChIs

SMILES:
n1(c(c(nc1)C)C)CC(=O)O
Canonical SMILES:
Cc1c(C)ncn1CC(=O)O
InChI:
InChI=1S/C7H10N2O2/c1-5-6(2)9(4-8-5)3-7(10)11/h4H,3H2,1-2H3,(H,10,11)
InChIKey:
KMUIHDBETHWZBC-UHFFFAOYSA-N

Cite this record

CBID:309888 http://www.chembase.cn/molecule-309888.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4,5-dimethyl-1H-imidazol-1-yl)acetic acid
IUPAC Traditional name
(4,5-dimethylimidazol-1-yl)acetic acid
Synonyms
(4,5-dimethyl-1H-imidazol-1-yl)acetic acid
CAS Number
731016-38-9
MDL Number
MFCD08668205

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) -1.3943743  LogD (pH = 7.4) -1.833165 
Log P -1.4194962  Molar Refractivity 39.7353 cm3
Polarizability 14.924316 Å3 Polar Surface Area 55.12 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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