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116239-52-2 | 2-Propanol, 1-[4-[5-(octyloxy)-2-pyrimidinyl]phenoxy]-, (S)- (9CI)
CAS No: 116239-52-2 Catalog No: AG000C0L MDL No:
Product Description
Catalog Number:
AG000C0L
Chemical Name:
2-Propanol, 1-[4-[5-(octyloxy)-2-pyrimidinyl]phenoxy]-, (S)- (9CI)
CAS Number:
116239-52-2
Molecular Formula:
C21H30N2O3
Molecular Weight:
358.4745
IUPAC Name:
1-[4-(5-octoxypyrimidin-2-yl)phenoxy]propan-2-ol
InChI:
InChI=1S/C21H30N2O3/c1-3-4-5-6-7-8-13-25-20-14-22-21(23-15-20)18-9-11-19(12-10-18)26-16-17(2)24/h9-12,14-15,17,24H,3-8,13,16H2,1-2H3
InChI Key:
NRQOLERCRFQVFT-UHFFFAOYSA-N
SMILES:
CCCCCCCCOc1cnc(nc1)c1ccc(cc1)OC[C@@H](O)C
Properties
Complexity:
340
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
358.226g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
358.482g/mol
Monoisotopic Mass:
358.226g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
64.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5
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