![CAS 216961-95-4 10-(2-Carboxyethyl)-5,5-difluoro-1,3,7,9-tetramethyl-5H-dipyrrolo[1,2-c:2′,1′-f][1,3,2]diazaborinin-4-ium-5-uide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/216961-95-4.gif)
CAS RN: 216961-95-4
10-(2-Carboxyethyl)-5,5-difluoro-1,3,7,9-tetramethyl-5H-dipyrrolo[1,2-c:2′,1′-f][1,3,2]diazaborinin-4-ium-5-uide
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.20250705 | 1mg / 5mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS216961-95-4
- Purity/Analytical Methods: >99.0%
216961-95-4 / 3-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)propanoic acid
Basic Information
CAS
216961-95-4
Multi CAS
No
Molecular Formula
C16H19BF2N2O2
Molecular Weight
320.100000
Exact Mass
320.150764
SMILES
[B-]1(N2C(=CC(=C2C(=C3[N+]1=C(C=C3C)C)CCC(=O)O)C)C)(F)F
InChI
InChI=1S/C16H19BF2N2O2/c1-9-7-11(3)20-15(9)13(5-6-14(22)23)16-10(2)8-12(4)21(16)17(20,18)19/h7-8H,5-6H2,1-4H3,(H,22,23)
InChIKey
CGXIGIMNOJHGAP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
5
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
85.76
TPSA
45.24
LogP / Solubility
WLOGP
3.35
MLOGP
2.96
XLogP3
3.35
Consensus LogP
3.22
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.29
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
-
6-AZAURIDINE 2′,3′,5′-TRIACETATE
- CAS RN: 2169-64-4
- Product Code: starshine_CAS2169-64-4
- Purity/Analytical method: >99.0%
-
5,6,7,8-TETRAHYDRO-6-METHYL-1,6-NAPHTHYRIDIN-3-AMINE
- CAS RN: 216966-37-9
- Product Code: SSC-104410
-
-
-
-
3-Indolyl–D-glucuronideCyclohexylammoniumsalt
- CAS RN: 216971-58-3
- Product Code: starshine_CAS216971-58-3
- Purity/Analytical method: >99.0%
