Cas no 75628-33-0 (1,4-Naphthalenedione, 2,5-dihydroxy-3-methoxy-7-methyl-)
75628-33-0 structure
Product Name:1,4-Naphthalenedione, 2,5-dihydroxy-3-methoxy-7-methyl-
CAS No:75628-33-0
MF:C12H10O5
MW:234.204803943634
CID:576093
Update Time:2024-03-01
1,4-Naphthalenedione, 2,5-dihydroxy-3-methoxy-7-methyl- Chemical and Physical Properties
Names and Identifiers
-
- 1,4-Naphthalenedione,2,5-dihydroxy-3-methoxy-7-methyl-
- NepenthoneC
- 2,5-dihydroxy-3-methoxy-7-methylnaphtho-1,4-quinone
- 2,5-Dihydroxy-3-methoxy-7-methyl-1,4-naphthoquinone
- CID 136714656
- 1,4-Naphthalenedione, 2,5-dihydroxy-3-methoxy-7-methyl-
-
- Inchi： 1S/C12H10O5/c1-5-3-6-8(7(13)4-5)10(15)12(17-2)11(16)9(6)14/h3-4,13,16H,1-2H3
- InChI Key： XLVLDYBIPSXVNI-UHFFFAOYSA-N
- SMILES： O(C)C1=C(C(C2=CC(C)=CC(=C2C1=O)O)=O)O
Computed Properties
- Exact Mass: 234.053
- Monoisotopic Mass: 234.053
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 17
- Rotatable Bond Count: 1
- Complexity: 398
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 83.8
Experimental Properties
- Density: 1.49±0.1 g/cm3(Predicted)
- Boiling Point: 485.9±45.0 °C(Predicted)
- pka: 5.75±0.58(Predicted)
1,4-Naphthalenedione, 2,5-dihydroxy-3-methoxy-7-methyl- Related Literature
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Dan Yang,Yanping Zhou,Xianhong Rui,Jixin Zhu,Ziyang Lu,Eileen Fong,Qingyu Yan RSC Adv., 2013,3, 14960-14962
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Helga Garcia,Rui Ferreira,Marija Petkovic,Jamie L. Ferguson,Maria C. Leit?o,H. Q. Nimal Gunaratne,Luís Paulo N. Rebelo Green Chem., 2010,12, 367-369
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Christopher B. Rodell,Christopher B. Highley,Minna H. Chen,Neville N. Dusaj,Chao Wang,Lin Han,Jason A. Burdick Soft Matter, 2016,12, 7839-7847
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