Phellodendrine chloride

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Basic information

CAS: 104112-82-5
Standard SMILES: COc1cc2c(cc1O)C[C@H]1c3cc(O)c(OC)cc3CC[N+]1(C)C2.[Cl-]
InChIKey: DGLDSNPMIYUWGN-OOJQBDKLSA-N
Molecular formula: C20H24ClNO4
Average molar mass: 377.9 g/mol
Monoisotopic mass: 377.1393859

Names & identifiers

Preferred name: Phellodendrine chloride
IUPAC: (13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol chloride
English name: PHELLODENDRINE CHLORIDE
Molecular formula: C20H24NO4.Cl
Molecular weight: 377.86

Names & synonyms

Phellodendrine chloride104112-82-5l-(-)-N-Methylcoreximine13a-alpha-BERBINIUM, 2,11-DIHYDROXY-3,10-DIMETHOXY-7-METHYL-, CHLORIDERefChem:368519MFCD01732398(13aS)-2,11-dihydroxy-3,10-dimethoxy-7-methyl-5,6,7,8,13,13a-hexahydroisoquinolino[3,2-a]isoquinolin-7-ium chloride(12BS)-2,11-DIHYDROXY-3,10-DIMETHOXY-6-METHYL-5,6,7,8,12B,13-HEXAHYDRO-6-AZATETRAPHEN-6-IUM CHLORIDE(13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol;chloridePhellodendrine HClPhellodendrine-chlorideorb1222908

Show more names

Phellodendrine chloride-RMPhellodendrine hydrochloridePhellodendrine chloride (Standard)Phellodendrine chloride, 10 mM in DMSO(13aS)-2,11-dihydroxy-3,10-dimethoxy-7-methyl-5,8,13,13a-tet...Phellodendrine chloride, 98%, from Phellodendron amurense Rupr.(13aS)-2,11-dihydroxy-3,10-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinolinium chloride6H-Dibenzo[a,g]quinolizinium,5,8,13,13a-tetrahydro-2,11-dihydroxy-3,10-dimethoxy-7-methyl-, chloride (1:1),(7S,13aS)-

orb1301322orb3140802MSK164262AKOS037514775CCG-268381T5S0777AC-34949AS-58064

Database identifiers

CAS: 104112-82-5
PubChem CID: 59818
EC Number: 110-086-2

Properties

Computed structural properties

Topological polar surface area: 58.9 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 26
Formal charge: 0
Complexity: 488

Physicochemical properties

Melting point: 249 · 249-251℃ (methanol )
solubility: Soluble in ethanol and methan
form: powder
color: White
Stability: Hygroscopic
InChI: InChI=1/C20H23NO4.ClH/c1-21-5-4-12-8-19(24-2)18(23)10-15(12)16(21)6-13-7-17(22)20(25-3)9-14(13)11-21;/h7-10,16H,4-6,11H2,1-3H3,(H-,22,23);1H/t16-,21;/s3
InChIKey: DGLDSNPMIYUWGN-MMZIOARKNA-N
SMILES: [C@@]12([H])CC3=C(C=C(OC)C(O)=C3)C[N+]1(C)CCC1C=C(OC)C(O)=CC2=1.[Cl-] |&1:0,r|
Safety Statements: 24 · 24/25
HS Code: 29389090 · 29389090

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 29389090
safety_code: 24/25

Chemistry & industry

Applications

UsesPhellodendrine Chloride is an alkaloid isolated from the Phellodrndron amurensis, which shows activity as an immunosuppressor agains tthe cellular immune response.

Related reactions

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Compound notes

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