CAS RN: 1246638-08-3
N-DeMethyl Ivabradine Hydrochloride
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251111 | 2mg / 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1246638-08-3
- Purity/Analytical Methods: >99.0%
1246638-08-3 / 3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
Basic Information
CAS
1246638-08-3
Multi CAS
No
Molecular Formula
C26H35ClN2O5
Molecular Weight
491.000000
Exact Mass
490.223450
SMILES
COC1=C(C=C2CC(=O)N(CCC2=C1)CCCNC[C@H]3CC4=CC(=C(C=C34)OC)OC)OC.Cl
InChI
InChI=1S/C26H34N2O5.ClH/c1-30-22-11-17-6-9-28(26(29)14-18(17)12-23(22)31-2)8-5-7-27-16-20-10-19-13-24(32-3)25(33-4)15-21(19)20;/h11-13,15,20,27H,5-10,14,16H2,1-4H3;1H/t20-;/m1./s1
InChIKey
MIIIKWNQFDQJGS-VEIFNGETSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
1
Molar refractivity
134.26
TPSA
69.26
LogP / Solubility
WLOGP
3.39
MLOGP
3.02
XLogP3
3.39
Consensus LogP
3.27
Log S (ESOL)
-4.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.87
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
Safety & Transport
Pictogram(s)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501
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