Cas no 1805-86-3 (Metaphanine)
Metaphanine structure
Product Name:Metaphanine
CAS No:1805-86-3
MF:C19H23NO5
MW:345.389625787735
CID:222939
PubChem ID:12312776
Update Time:2024-03-04
Metaphanine Chemical and Physical Properties
Names and Identifiers
-
- Hasubanan-7-one,8,10-epoxy-8-hydroxy-3,4-dimethoxy-17-methyl-, (8b,10b)- (9CI)
- (8b,10b)-<wbr>
- Metaphanine
- 0GES8NR11A
- Metaphanine [MI]
- Q27236754
- 1805-86-3
- UNII-0GES8NR11A
- (1R,8S,10S,11R)-11-hydroxy-3,4-dimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-12-one
- CHEMBL1187163
- Hasubanan-7-one, 8,10-epoxy-8-hydroxy-3,4-dimethoxy-17-methyl-, (8.beta.,10.beta.)-
- Hasubanan-7-one, 8,10-epoxy-8-hydroxy-3,4-dimethoxy-17-methyl-, (8beta,10beta)-
-
- Inchi： 1S/C19H23NO5/c1-20-9-8-17-7-6-14(21)19(22)18(17,20)10-13(25-19)11-4-5-12(23-2)16(24-3)15(11)17/h4-5,13,22H,6-10H2,1-3H3/t13-,17+,18-,19-/m0/s1
- InChI Key： VGXWMITWMBIILG-PZGXJPJSSA-N
- SMILES： O1[C@@H]2C3C=CC(=C(C=3[C@]34CCC([C@]1([C@@]3(C2)N(C)CC4)O)=O)OC)OC
Computed Properties
- Exact Mass: 345.15762283g/mol
- Monoisotopic Mass: 345.15762283g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 25
- Rotatable Bond Count: 2
- Complexity: 613
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 4
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 68.2
- XLogP3: 0.7
Experimental Properties
- Density: 1.39
- Melting Point: 232°; mp 205-206° for the dl-form (Ibuka)
- Boiling Point: 550.6°C at 760 mmHg
- Flash Point: 286.8°C
- Refractive Index: 1.643
- pka: 6.03(at 25℃)
Metaphanine Related Literature
-
Xin Li,Liangliang Zhu,Sai Duan,Yanli Zhao,Hans ?gren Phys. Chem. Chem. Phys., 2014,16, 23854-23860
-
Patricia A. A. M. Vaz,Jo?o Rocha,Artur M. S. Silva New J. Chem., 2016,40, 8198-8201
-
Suji Lee,Min Su Han Chem. Commun., 2021,57, 9450-9453
-
P. K. Wawrzyniak,M. T. P. Beerepoot,H. J. M. de Groot,F. Buda Phys. Chem. Chem. Phys., 2011,13, 10270-10279
-
James D. Kirkham,Patrick M. Delaney,George J. Ellames,Eleanor C. Row,Joseph P. A. Harrity Chem. Commun., 2010,46, 5154-5156
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