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Home> Encyclopedia > Hot Product Listed 2   > 2H-1-Benzopyran-2-one,8-[1-(hydroxymethyl)-2-methyl-1-propen-1-yl]-7-methoxy-
112898-42-7 structure

2H-1-Benzopyran-2-one,8-[1-(hydroxymethyl)-2-methyl-1-propen-1-yl]-7-methoxy-

Iupac Name:3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-methyl-N-(trideuteriomethyl)propan-1-amine
CAS No.:112898-42-7
EINECS(EC#): 218-047-2
Molecular Weight:283.433
Molecular Formula:C8H9CL2N3S (isomer)
Names and Identifiers
Synonyms

2H-1-Benzopyran-2-one,8-[1-(hydroxymethyl)-2-methyl-1-propenyl]-7-methoxy- (9CI) Murralonginol

Inchi
InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3/i1D3
InChkey
BCGWQEUPMDMJNV-FIBGUPNXSA-N
Canonical Smiles
CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31
Properties
Density
g/cm3
Boiling Point
325.6°Cat760mmHg
Flash Point
125.1°C
Safety and Handling
Risk Statements
20/21/22-36/37/38
Safety Statements
Hazard Codes XnRisk Statements 20/21/22-36/37/38Safety Statements 26-36WGK Germany 3
Computational chemical data
  • Molecular Weight:283.433g/mol
  • Molecular Formula:C8H9CL2N3S
  • Compound Is Canonicalized:True
  • XLogP3-AA:4.8
  • Exact Mass:283.213
  • Monoisotopic Mass:283.213
  • Complexity:291
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:6.5A^2
  • Heavy Atom Count:21
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:3
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7AAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHAAAAAAADAjBGAQywIMAAACA AiRCQACCAAAhAgAIiAAIZIgIIGLA0ZGEIAhggADIyAcQgMAOAAAAAAACAAAAAAAAAAQAAAAAAAAA AA==
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