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Deamino-histidine

CAT: 0926-FD49443-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-FD49443-01Size:100 mg
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CAS Number
1074-59-5
Synonyms
3- (Imidazol-4-yl) propionic acid; Dihydrourocanic acid
MDL Number
MFCD00237415
Smiles
C1=C (NC=N1) CCC (=O) O
Molecular Formula
C6H8N2O2
Molecular Weight
140.14 g/mol
Controlled
No

Chemical Information

1H-Imidazole-5-propanoic acid

Dihydrourocanic acid is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 3 has been replaced by an imidazol-4-yl group. It is a member of imidazoles and a monocarboxylic acid. It is functionally related to a propionic acid. It is a conjugate acid of a dihydrourocanate.

CAS Number1074-59-5
PubChem CID70630
IUPAC Name3-(1H-imidazol-5-yl)propanoic acid
Molecular FormulaC6H8N2O2
Molecular Weight140.14
XLogP-0.3
Topological Polar Surface Area66
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count10
Formal Charge0
Complexity127
SMILES
C1=C(NC=N1)CCC(=O)O
InChI
InChI=1S/C6H8N2O2/c9-6(10)2-1-5-3-7-4-8-5/h3-4H,1-2H2,(H,7,8)(H,9,10)
InChIKey
ZCKYOWGFRHAZIQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1H-Imidazole-5-propanoic acid
CAS: 1074-59-5
CID: 70630
Formula: C6H8N2O2
MW: 140.14
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight140.14
XLogP3-0.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass140.058577502
Monoisotopic Mass140.058577502
Topological Polar Surface Area66 Ų
Heavy Atom Count10
Formal Charge0
Complexity127
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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