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123020-87-1 | Benzoic acid, 4-(5-octyl-2-pyrimidinyl)-
CAS No: 123020-87-1 Catalog No: AG000JYZ MDL No:
Product Description
Catalog Number:
AG000JYZ
Chemical Name:
Benzoic acid, 4-(5-octyl-2-pyrimidinyl)-
CAS Number:
123020-87-1
Molecular Formula:
C19H24N2O2
Molecular Weight:
312.4061
IUPAC Name:
4-(5-octylpyrimidin-2-yl)benzoic acid
InChI:
InChI=1S/C19H24N2O2/c1-2-3-4-5-6-7-8-15-13-20-18(21-14-15)16-9-11-17(12-10-16)19(22)23/h9-14H,2-8H2,1H3,(H,22,23)
InChI Key:
OUMYUIKKTOVBQF-UHFFFAOYSA-N
SMILES:
CCCCCCCCc1cnc(nc1)c1ccc(cc1)C(=O)O
Properties
Complexity:
332
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
312.184g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
312.413g/mol
Monoisotopic Mass:
312.184g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
63.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.4
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