Basic information
- CAS
149715-73-1- Standard SMILES
CC12NC(Cc3cc(N=C=S)ccc31)c1ccccc12- InChIKey
SAPCJZOHSAJPDX-UHFFFAOYSA-N- Molecular formula
- C17H14N2S
- Average molar mass
- 278.4 g/mol
- Monoisotopic mass
- 278.08776963
Names & identifiers
- Preferred name
- 2-Ncs-dizocilpine
- IUPAC
- 5-isothiocyanato-1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2(7),3,5,10,12,14-hexaene
- English name
- 2-isothiocyanato-5-methyl-10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5,10-imine
- Molecular formula
- C17H14N2S
- Molecular weight
- 278.37
Names & synonyms
149715-73-12-Ncs-dizocilpineMK-801 2-isothiocyanate2-Isothiocyanato-5-methyl-10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5,10-imineDTXSID309337112-isothiocyanato-5-methyl-10,11-dihydro-5H-5,10-epiminodibenzo[a,d][7]annulene5H-Dibenzo[a,d]cyclohepten-5,10-imine, 10,11-dihydro-2-isothiocyanato-5-methyl-, (5R)- (9CI)
Database identifiers
- CAS
149715-73-1- PubChem CID
- 192452
- DTXSID
DTXSID30933711
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 56.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 444
Physicochemical properties
- Boiling point
- 415.99 · 415.990±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.296 · 1.296±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 7.06 · 7.060±0.40(predicted)
Chemistry & industry
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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