CAS RN: 1379825-89-4
(Z)-2-fluoro-5-((3-oxoisobenzofuran-1(3H)-ylidene)methyl)benzonitrile
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250603 | 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1379825-89-4
- Purity/Analytical Methods: >99.0%
1379825-89-4 / 2-fluoro-5-[(Z)-(3-oxo-2-benzofuran-1-ylidene)methyl]benzonitrile
Basic Information
CAS
1379825-89-4
Multi CAS
No
Molecular Formula
C16H8FNO2
Molecular Weight
265.240000
Exact Mass
265.053907
SMILES
C1=CC=C2C(=C1)/C(=C/C3=CC(=C(C=C3)F)C#N)/OC2=O
InChI
InChI=1S/C16H8FNO2/c17-14-6-5-10(7-11(14)9-18)8-15-12-3-1-2-4-13(12)16(19)20-15/h1-8H/b15-8-
InChIKey
MMPHWTMMVPBHRZ-NVNXTCNLSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
70.84
TPSA
50.09
LogP / Solubility
WLOGP
3.37
MLOGP
2.97
XLogP3
3.3
Consensus LogP
3.21
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.3
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.95
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
1.5
Safety & Transport
Pictogram(s)
Acute Toxic
Health Hazard
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H341 (100%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]
H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P203, P260, P261, P264, P270, P272, P280, P301+P316, P302+P352, P318, P319, P321, P330, P333+P317, P362+P364, P405, and P501
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