CAS RN: 1030837-46-7
3-(benzyl(2-hydroxyethyl)amino)-2-chloro-propanenitrile
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260627 | 1g / 5g | Confirm by inquiry | Shandong | Inquiry |
- Product code: starshine_CAS1030837-46-7
- Purity/Analytical Methods: >99.0%
1030837-46-7 / 3-[benzyl(2-hydroxyethyl)amino]-2-chloropropanenitrile
3-(Benzyl(2-hydroxyethyl)amino)-2-chloropropanenitrile | 3-(benzyl(2-hydroxyethyl)amino)-2-chloro-propanenitrile | SCHEMBL10320840
Basic Information
CAS
1030837-46-7
Multi CAS
No
Molecular Formula
C12H15ClN2O
Molecular Weight
238.710000
Exact Mass
238.087291
SMILES
C1=CC=C(C=C1)CN(CCO)CC(C#N)Cl
InChI
InChI=1S/C12H15ClN2O/c13-12(8-14)10-15(6-7-16)9-11-4-2-1-3-5-11/h1-5,12,16H,6-7,9-10H2
InChIKey
AXGIRXWYKJVCNK-UHFFFAOYSA-N
Synonyms
3-(Benzyl(2-hydroxyethyl)amino)-2-chloropropanenitrile
3-(benzyl(2-hydroxyethyl)amino)-2-chloro-propanenitrile
SCHEMBL10320840
AXGIRXWYKJVCNK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.06
TPSA
47.26
LogP / Solubility
WLOGP
1.61
MLOGP
1.42
XLogP3
1.5
Consensus LogP
1.51
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.27
Class (SILICOS-IT)
Poorly 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)
-3.03
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
2
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