![CAS 178388-71-1 (T-4)-[[5-[(3,5-Dimethyl-2H-pyrrol-2-ylidene-κN)methyl]-1H-pyrrole-2-propanoic acid-κN1] hydrazidato]difluoroboron molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/178388-71-1.gif)
CAS RN: 178388-71-1
(T-4)-[[5-[(3,5-Dimethyl-2H-pyrrol-2-ylidene-κN)methyl]-1H-pyrrole-2-propanoic acid-κN1] hydrazidato]difluoroboron
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.20250219 | 1mg / 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS178388-71-1
- Purity/Analytical Methods: >99.0%
178388-71-1 / 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanehydrazide
Basic Information
CAS
178388-71-1
Multi CAS
No
Molecular Formula
C14H17BF2N4O
Molecular Weight
306.120000
Exact Mass
306.146348
SMILES
[B-]1(N2C(=CC(=C2C=C3[N+]1=C(C=C3)CCC(=O)NN)C)C)(F)F
InChI
InChI=1S/C14H17BF2N4O/c1-9-7-10(2)20-13(9)8-12-4-3-11(5-6-14(22)19-18)21(12)15(20,16)17/h3-4,7-8H,5-6,18H2,1-2H3,(H,19,22)
InChIKey
WFYHYVNCFIXKNN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
81.22
TPSA
63.06
LogP / Solubility
WLOGP
1.48
MLOGP
1.31
XLogP3
1.48
Consensus LogP
1.42
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.54
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
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