![CAS 1049740-32-0 4′-[3-[(3R)-3-(Dimethylamino)-1-pyrrolidinyl]propoxy]-[1,1′-biphenyl]-4-carbonitrile dihydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1049740-32-0.gif)
CAS RN: 1049740-32-0
4′-[3-[(3R)-3-(Dimethylamino)-1-pyrrolidinyl]propoxy]-[1,1′-biphenyl]-4-carbonitrile dihydrochloride
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.20260528 | 5mg / 10mg / 25mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1049740-32-0
- Purity/Analytical Methods: >99.0%
1049740-32-0 / 4-[4-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]benzonitrile;dihydrochloride
A 331440 dihydrochloride | A331440DiHydrochloride | A-331440 dihydrochloride
Basic Information
CAS
1049740-32-0
Multi CAS
Yes
Molecular Formula
C22H29Cl2N3O
Molecular Weight
422.400000
Exact Mass
421.168768
SMILES
CN(C)[C@@H]1CCN(C1)CCCOC2=CC=C(C=C2)C3=CC=C(C=C3)C#N.Cl.Cl
InChI
InChI=1S/C22H27N3O.2ClH/c1-24(2)21-12-14-25(17-21)13-3-15-26-22-10-8-20(9-11-22)19-6-4-18(16-23)5-7-19;;/h4-11,21H,3,12-15,17H2,1-2H3;2*1H/t21-;;/m1../s1
InChIKey
XFPYVTSGYYMTFS-GHVWMZMZSA-N
Synonyms
A 331440 dihydrochloride
A331440DiHydrochloride
A-331440 dihydrochloride
4-[4-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]benzonitrile;dihydrochloride
A 331440 (hydrochloride)
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
119.73
TPSA
39.5
LogP / Solubility
WLOGP
4.47
MLOGP
3.96
XLogP3
4.47
Consensus LogP
4.3
Log S (ESOL)
-5.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.96
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.12
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
3
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