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CAS 116666-63-8 MIBEFRADIL molecular structure lightbox
CAS RN: 116666-63-8

MIBEFRADIL

Product Availability

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2 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250519 1ml Out of stock 8-10 business days Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250714 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: SSC-016593
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 116666-63-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry

116666-63-8 / [(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride

Mibefradil dihydrochloride | Mibefradil hydrochloride | RO 40-5967/001

Standard CAS: 116666-63-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
116666-63-8
Multi CAS
Yes
Molecular Formula
C29H40Cl2FN3O3
Molecular Weight
568.500000
Exact Mass
567.243076
SMILES
CC(C)[C@H]1C2=C(CC[C@@]1(CCN(C)CCCC3=NC4=CC=CC=C4N3)OC(=O)COC)C=C(C=C2)F.Cl.Cl
InChI
InChI=1S/C29H38FN3O3.2ClH/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26;;/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32);2*1H/t28-,29-;;/m0../s1
InChIKey
MTJLQTFHJIHXIX-GDUXWEAWSA-N
Synonyms
Mibefradil dihydrochloride Mibefradil hydrochloride RO 40-5967/001 842TUP3PQ8 DTXSID8044204

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
15
Fraction Csp3
0.52
Rotatable bonds
11
H-bond acceptors
5
H-bond donors
1
Molar refractivity
154.02
TPSA
67.45

LogP / Solubility

WLOGP
6.11
MLOGP
5.42
XLogP3
6.11
Consensus LogP
5.88
Log S (ESOL)
-6.78
Class (ESOL)
Insoluble
Log S (Ali)
-8.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.75
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.85

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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