CAS
253426-70-9 Purity
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253426-70-9 Purity
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β-Isocupreidine
CAS
253430-48-7
Catalog Number
ACM253430487
Category
Other Products
Molecular Weight
310.397g/mol
Molecular Formula
C19H22N2O2;
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Specification
Synonyms
beta-Isocupreidine;253430-48-7;ZINC100737568;SC-94246;J-015945;
IUPAC Name
4-[(3R,5S,6S,8S)-3-ethyl-4-oxa-1-azatricyclo[4.4.0.03,8]decan-5-yl]quinolin-6-ol;
Canonical SMILES
CCC12CN3CCC1CC3C(O2)C4=C5C=C(C=CC5=NC=C4)O;
InChI
InChI=1S/C19H22N2O2/c1-2-19-11-21-8-6-12(19)9-17(21)18(23-19)14-5-7-20-16-4-3-13(22)10-15(14)16/h3-5,7,10,12,17-18,22H,2,6,8-9,11H2,1H3/t12-,17-,18-,19-/m0/s1;
InChI Key
ULTQUFCPWDEOND-TUCQFJRYSA-N;
Complexity
472
Covalently-Bonded Unit Count
1
Defined Atom Stereocenter Count
4
Exact Mass
310.168g/mol
H-Bond Acceptor
4
H-Bond Donor
1
Heavy Atom Count
23
Monoisotopic Mass
310.168g/mol
Rotatable Bond Count
2
Topological Polar Surface Area
45.6A^2
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