CAS RN: 174881-57-3
BDP R6G carboxylic acid
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.20251213 | 100mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS174881-57-3
- Purity/Analytical Methods: >99.0%
174881-57-3 / 3-(2,2-difluoro-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoic acid
Basic Information
CAS
174881-57-3
Multi CAS
No
Molecular Formula
C18H15BF2N2O2
Molecular Weight
340.100000
Exact Mass
340.119464
SMILES
[B-]1(N2C(=CC=C2CCC(=O)O)C=C3[N+]1=C(C=C3)C4=CC=CC=C4)(F)F
InChI
InChI=1S/C18H15BF2N2O2/c20-19(21)22-14(9-11-18(24)25)6-7-15(22)12-16-8-10-17(23(16)19)13-4-2-1-3-5-13/h1-8,10,12H,9,11H2,(H,24,25)
InChIKey
RFLLOBSXBJAGST-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
91.69
TPSA
45.24
LogP / Solubility
WLOGP
3.15
MLOGP
2.79
XLogP3
3.15
Consensus LogP
3.03
Log S (ESOL)
-4
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.97
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.56
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
3
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