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1368716-02-2 | 1-(BUTAN-2-YL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID
CAS No: 1368716-02-2 Catalog No: AG01BLWW MDL No:MFCD21909970
Product Description
Catalog Number:
AG01BLWW
Chemical Name:
1-(BUTAN-2-YL)-1H-IMIDAZOLE-4-CARBOXYLIC ACID
CAS Number:
1368716-02-2
Molecular Formula:
C8H12N2O2
Molecular Weight:
168.1931
MDL Number:
MFCD21909970
IUPAC Name:
1-butan-2-ylimidazole-4-carboxylic acid
InChI:
InChI=1S/C8H12N2O2/c1-3-6(2)10-4-7(8(11)12)9-5-10/h4-6H,3H2,1-2H3,(H,11,12)
InChI Key:
WODHARHYZHFOHG-UHFFFAOYSA-N
SMILES:
CCC(n1cnc(c1)C(=O)O)C
Properties
Complexity:
172
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
168.09g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
168.196g/mol
Monoisotopic Mass:
168.09g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
55.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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