645-65-8
C₅H₆N₂O₂·126.110 g/mol·CID 96215
IUPAC: 2-(1H-imidazol-5-yl)acetic acid
Also known as: Imidazole-4-acetic acid, 2-(1H-imidazol-5-yl)acetic acid, imidazoleacetic acid, 1H-Imidazole-4-acetic acid, Imidazolyl-4-acetic acid (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
126.110g/mol
Exact Mass
126.042927Da
Monoisotopic Mass
126.042927Da
XLogP
-0.4
Polar Surface Area
66.0Ų
Complexity
116
Formal Charge
0
H-Bond Donors
2
H-Bond Acceptors
3
Rotatable Bonds
2
Heavy Atoms
9
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 126.1 g/mol
MW ≤ 500
✓ -0.4
LogP ≤ 5
✓ 2
H-bond donors ≤ 5
✓ 3
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
GHS Hazard Classification
Warning
Hazards
H315Causes skin irritationH319Causes serious eye irritationH335May cause respiratory irritation
Source: PubChem GHS Classification. Always consult the SDS for handling.
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)
Isomers8 compounds with formula C₅H₆N₂O₂
5-methyl-1H-pyrimidine-2,4-dione
CID 1135 · 126.1 g/mol
6-methyl-1H-pyrimidine-2,4-dione
CID 12283 · 126.1 g/mol
5-methyl-1H-pyrazole-3-carboxylic acid
CID 9822 · 126.1 g/mol
3-methyl-1H-pyrimidine-2,4-dione
CID 79066 · 126.1 g/mol
methyl 1H-imidazole-5-carboxylate
CID 565661 · 126.1 g/mol
2-imidazol-1-ylacetic acid
CID 656129 · 126.1 g/mol
1-methylpyrimidine-2,4-dione
CID 12009 · 126.1 g/mol
2-(1H-imidazol-3-ium-5-yl)acetate
CID 28305488 · 126.1 g/mol