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Home> Hot Product Listed S   > smr000338008
912-60-7 structure

smr000338008

Iupac Name:(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one;hydrochloride
CAS No.:912-60-7
Molecular Weight:449.884
Molecular Formula:C17H14CLNO2 (isomer)
Names and Identifiers
Synonyms

12-(2-hydroxy-5-methylbenzoyl)-1,8-diazatricyclo[7.4.0.0^{2,7}]trideca-2(7),3,5,8,10,12-hexaene-10-carbonitrile 2-(2-hydroxy-5-methylbenzoyl)pyrido[1,2-a][1,3]benzimidazole-4-carbonitrile 2-(2-hydroxy-5-methyl-benzoyl)pyrido[1,2-a]benzimidazole-4-carbonitrile 2-(2-hydroxy-5-methylbenzoyl)pyrido[1,2-a]benzimidazole-4-carbonitrile 2-(5-methyl-2-oxidanyl-phenyl)carbonylpyrido[1,2-a]benzimidazole-4-carbonitrile 2-[(2-hydroxy-5-methylphenyl)-oxomethyl]-4-pyrido[1,2-a]benzimidazolecarbonitrile 7M-752 AC1LS9ME AKOS005100641 bdbm54345 CHEMBL1332060 cid_1484504 HMS2640K18 MLS000755133 MOLPORT-002-877-724 OPREA1_833103 ZINC1398280

Inchi
InChI=1S/C22H23NO7.ClH/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18;/h5-6,9,17-18H,7-8,10H2,1-4H3;1H/t17-,18+;/m1./s1
InChkey
MFLVZFXCSKVCSH-URBRKQAFSA-N
Canonical Smiles
CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3.Cl
Isomers Smiles
C[NH+]1CCC2=CC3=C(C(=C2[C@H]1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3.[Cl-
]
Properties
Melting Point
221-223℃
Safety and Handling
Risk Statements
R22
Safety Statements
S36
HazardClass
6.1(b)
PackingGroup
III
Transport
1544
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 912-60-7 EC: smr000338008 ·ECHA C&L Inventory for CAS: CAS: 912-60-7 EC: smr000338008
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:449.884g/mol
  • Molecular Formula:C17H14CLNO2
  • Compound Is Canonicalized:True
  • Exact Mass:449.124
  • Monoisotopic Mass:449.124
  • Complexity:647
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:75.7A^2
  • Heavy Atom Count:31
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADceB6OAAEAAAAAAAAAAAAAAAAASJAAAA8YIAAAAAAAEixQAAAHgAAAAAADDzhmAcyDoMABACI AiDSCACCCAAkIAAIiAEOjMgfJzaEtRunMWpn4BWeqQf6+f+eoAABCAAYQABAAAIQADCAAAAAAAAA AA==
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Recommended Suppliers
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  • Tel:
  • Fax:0091-79-26569884
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  • Fax:237-787-99999
  • Tel:+91-(22)-28202932, 28202933
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  • Fax:+41-(44)-386 72 82
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