CAS RN: 1094106-58-7
(E)-3-(3-Chloro-2-fluoro-6-(1H-tetrazol-1-yl)phenyl)acrylic acid
Product Availability
Choose a grade to view its available package options.
6 package records5 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251101 | 100mg | In stock | Shanghai | Inquiry | |
| Batchno.20260213 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry | |
| Batchno.20260701 | 1g | In stock | Shanghai | Inquiry | |
| Batchno.20260625 | 250mg | In stock | Shanghai | Inquiry | |
| Batchno.20260404 | 25mg | In stock | Shanghai | Inquiry | |
| Batchno.20250421 | 50mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1094106-58-7
- Purity/Analytical Methods: >99.0%
1094106-58-7 / (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoic acid
(e)-3-(3-chloro-2-fluoro-6-(1h-tetrazol-1-yl)phenyl)acrylic acid | (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoic acid | C10H6ClFN4O2
Basic Information
CAS
1094106-58-7
Multi CAS
Yes
Molecular Formula
C10H6ClFN4O2
Molecular Weight
268.630000
Exact Mass
268.016331
SMILES
C1=CC(=C(C(=C1N2C=NN=N2)/C=C/C(=O)O)F)Cl
InChI
InChI=1S/C10H6ClFN4O2/c11-7-2-3-8(16-5-13-14-15-16)6(10(7)12)1-4-9(17)18/h1-5H,(H,17,18)/b4-1+
InChIKey
YSAIHMUQKYDLSZ-DAFODLJHSA-N
Synonyms
(e)-3-(3-chloro-2-fluoro-6-(1h-tetrazol-1-yl)phenyl)acrylic acid
(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoic acid
C10H6ClFN4O2
starbld0000672
SCHEMBL478890
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
11
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
60.79
TPSA
80.9
LogP / Solubility
WLOGP
1.55
MLOGP
1.37
XLogP3
1.9
Consensus LogP
1.61
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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