6-Chloroindazolelucanthone
Basic information
- CAS
49604-87-7- Standard SMILES
CCN(CC)CCn1nc2c3c(c(C)ccc31)Sc1cc(Cl)ccc1-2- InChIKey
NGZVEPBBEAOJNA-UHFFFAOYSA-N- Molecular formula
- C20H22ClN3S
- Average molar mass
- 371.9 g/mol
- Monoisotopic mass
- 371.1222966
Names & identifiers
- Preferred name
- 6-Chloroindazolelucanthone
- IUPAC
- 2-(5-chloro-10-methyl-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N,N-diethylethanamine
- English name
- 8-Chloro-5-methyl-N,N-diethyl-2H-[1]benzothiopyrano[4,3,2-cd]indazole-2-ethan-1-amine
- Molecular formula
- C20H22ClN3S
- Molecular weight
- 371.93
Names & synonyms
6-ChloroindazolelucanthoneIA 349604-87-7SCHEMBL6750941CHEMBL1615359DTXSID701979318-Chloro-5-methyl-N,N-diethyl-2H-[1]benzothiopyrano[4,3,2-cd]indazole-2-ethan-1-amine2-(5-chloro-10-methyl-8-thia-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl)-N,N-diethylethanamine2-(8-Chloro-5-methyl-2H-[1]benzothiopyrano[4,3,2-cd]indazol-2-yl)-N,N-diethylethan-1-amine8-Chloro-N,N-diethyl-5-methyl-2H-(1)benzothiopyrano(4,3,2-cd)indazole-2-ethanamine, monomethanesulfonate2H-[1]Benzothiopyrano[4,3,2-cd]indazole-2-ethanamine, 8-chloro-N,N-diethyl-5-methyl-
Database identifiers
- CAS
49604-87-7- PubChem CID
- 39423
- DTXSID
DTXSID70197931- ChEMBL
CHEMBL1615359- Nikkaji
- J152.072E
Properties
Computed structural properties
- XLogP
- 5.1
- Topological polar surface area
- 46.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 460
Physicochemical properties
- Boiling point
- 527.7 · 527.7±50.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- pka
- 9.71 · 9.71±0.25(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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