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462068-54-8 molecular structure
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3-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoic acid

ChemBase ID: 13025
Molecular Formular: C9H14N2O2
Molecular Mass: 182.21966
Monoisotopic Mass: 182.1055277
SMILES and InChIs

SMILES:
c1nc(n(c1)CCC(=O)O)C(C)C
Canonical SMILES:
CC(c1nccn1CCC(=O)O)C
InChI:
InChI=1S/C9H14N2O2/c1-7(2)9-10-4-6-11(9)5-3-8(12)13/h4,6-7H,3,5H2,1-2H3,(H,12,13)
InChIKey:
CCERZQAOAPQXRS-UHFFFAOYSA-N

Cite this record

CBID:13025 http://www.chembase.cn/molecule-13025.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[2-(propan-2-yl)-1H-imidazol-1-yl]propanoic acid
IUPAC Traditional name
3-(2-isopropylimidazol-1-yl)propanoic acid
Synonyms
3-(2-Isopropyl-imidazol-1-yl)-propionic acid
3-(2-isopropyl-1H-imidazol-1-yl)propanoic acid
CAS Number
462068-54-8
462068-54-8
MDL Number
MFCD02737576
PubChem SID
160976332
PubChem CID
747640

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 747640 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.417157  H Acceptors
H Donor LogD (pH = 5.5) -0.115953304 
LogD (pH = 7.4) -0.59569657  Log P -0.15160823 
Molar Refractivity 48.3356 cm3 Polarizability 18.65306 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
0.802 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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