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Home> Hot Product Listed M   > MOLPORT-016-590-895
120011-70-3 structure

MOLPORT-016-590-895

Iupac Name:2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride
CAS No.:120011-70-3
Molecular Weight:415.95300
Molecular Formula:C9H6BRFN4O2 (isomer)
Names and Identifiers
Synonyms

AKOS005723369 MCULE-6534117800 n-benzyl-3-[(1-methyl-1h-tetrazol-5-yl)sulfanyl]propanamide STL099594 ZINC6526015

Inchi
InChI=1S/C24H29NO3.ClH/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;/h3-7,14-15,17,20H,8-13,16H2,1-2H3;1H
InChkey
XWAIAVWHZJNZQQ-UHFFFAOYSA-N
Canonical Smiles
COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC.Cl
Properties
Melting Point
220-222ºC
Vapour
3.11E-11mmHg at 25°C
HS Code
2933399090
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S26-S36
HazardClass
6.1
PackingGroup
II
Transport
UN 2811
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 120011-70-3 EC: MOLPORT-016-590-895 ·ECHA C&L Inventory for CAS: CAS: 120011-70-3 EC: MOLPORT-016-590-895
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:415.95300g/mol
  • Molecular Formula:C9H6BRFN4O2
  • Compound Is Canonicalized:True
  • Exact Mass:415.191
  • Monoisotopic Mass:415.191
  • Complexity:510
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:38.8A^2
  • Heavy Atom Count:29
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADceB6MAAEAAAAAAAAAAAAAAAAAYAAAAA8YIAAAAAAAGABQAAAHgAAAAAADQTBmAYyBoMABACI AqBSAACCCAAkIAAIiAEOjMgNJjKEtRuEMSpkwBGKqYeazPDOoAABAAAQQABAAAIAACCAAQAACAAA AA==
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