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CAS 104112-82-5 PHELLODENDRINE CHLORIDE molecular structure lightbox
CAS RN: 104112-82-5

PHELLODENDRINE CHLORIDE

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4 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250906 100mg Out of stock Inquiry
Batchno.20250124 1g Out of stock Inquiry
Batchno.20251219 250mg In stock Shanghai Inquiry
Batchno.20250530 50mg In stock Shanghai, Tianjin Inquiry
  • Product code: starshine_CAS104112-82-5
  • Purity/Analytical Methods: >99.0%
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104112-82-5 / (13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol chloride

Phellodendrine chloride | l-(-)-N-Methylcoreximine | 13a-alpha-BERBINIUM, 2,11-DIHYDROXY-3,10-DIMETHOXY-7-METHYL-, CHLORIDE

Standard CAS: 104112-82-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104112-82-5
Multi CAS
Yes
Molecular Formula
C20H24ClNO4
Molecular Weight
377.900000
Exact Mass
377.139386
SMILES
C[N+]12CCC3=CC(=C(C=C3[C@@H]1CC4=CC(=C(C=C4C2)OC)O)O)OC.[Cl-]
InChI
InChI=1S/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?;/m0./s1
InChIKey
DGLDSNPMIYUWGN-OOJQBDKLSA-N
Synonyms
Phellodendrine chloride l-(-)-N-Methylcoreximine 13a-alpha-BERBINIUM, 2,11-DIHYDROXY-3,10-DIMETHOXY-7-METHYL-, CHLORIDE RefChem:368519 Phellodendrine Hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
94.22
TPSA
58.92

LogP / Solubility

WLOGP
-0.08
MLOGP
-0.05
XLogP3
-0.08
Consensus LogP
-0.07
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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