CAS RN: 1373253-26-9
1-Benzhydryl-3-aMinoazetidine Mesylate
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: starshine_CAS1373253-26-9
- Purity/Analytical Methods: >99.0%
1373253-26-9 / 1-benzhydrylazetidin-3-amine;methanesulfonic acid
Basic Information
CAS
1373253-26-9
Multi CAS
No
Molecular Formula
C17H22N2O3S
Molecular Weight
334.400000
Exact Mass
334.135114
SMILES
CS(=O)(=O)O.C1C(CN1C(C2=CC=CC=C2)C3=CC=CC=C3)N
InChI
InChI=1S/C16H18N2.CH4O3S/c17-15-11-18(12-15)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-5(2,3)4/h1-10,15-16H,11-12,17H2;1H3,(H,2,3,4)
InChIKey
JICKOKVDHRVNEZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
91.75
TPSA
83.63
LogP / Solubility
WLOGP
1.92
MLOGP
1.71
XLogP3
1.92
Consensus LogP
1.85
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
Customers Also Viewed
-
3-(3-Nitrophenoxy)azetidine hydrochloride
- CAS RN: 1373253-27-0
- Product Code: starshine_CAS1373253-27-0
- Purity/Analytical method: >99.0%
-
4-Oxopiperidine-3-carbonitrile hydrochloride
- CAS RN: 1373253-28-1
- Product Code: SSC-046824
-
USL-311
- CAS RN: 1373268-67-7
- Product Code: starshine_CAS1373268-67-7
- Purity/Analytical method: >99.0%
-
-
(1-tert-butoxycarbonylpyrrolo[2,3-c]pyridin-2-yl)boronic acid
- CAS RN: 1373273-48-3
- Product Code: SSC-046830
-
3,6-Diazabicyclo[3.2.2]nonane, 3-(phenylmethyl)-
- CAS RN: 1373273-51-8
- Product Code: SSC-046831
![CAS 1373273-48-3 (1-tert-butoxycarbonylpyrrolo[2,3-c]pyridin-2-yl)boronic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1373273-48-3.gif)
![CAS 1373273-51-8 3,6-Diazabicyclo[3.2.2]nonane, 3-(phenylmethyl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1373273-51-8.gif)