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123451-25-2 | 1H-Imidazole-5-carboxylic acid, 1-butyl-
CAS No: 123451-25-2 Catalog No: AG000KL6 MDL No:
Product Description
Catalog Number:
AG000KL6
Chemical Name:
1H-Imidazole-5-carboxylic acid, 1-butyl-
CAS Number:
123451-25-2
Molecular Formula:
C8H12N2O2
Molecular Weight:
168.1931
IUPAC Name:
3-butylimidazole-4-carboxylic acid
InChI:
InChI=1S/C8H12N2O2/c1-2-3-4-10-6-9-5-7(10)8(11)12/h5-6H,2-4H2,1H3,(H,11,12)
InChI Key:
BKCCAQWLCVNHLW-UHFFFAOYSA-N
SMILES:
CCCCn1cncc1C(=O)O
Properties
Complexity:
161
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:
4
Topological Polar Surface Area:
55.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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