CAS RN: 25084-14-4
5-NITRO-2-FUROYL CHLORIDE
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS25084-14-4
- Purity/Analytical Methods: >99.0%
25084-14-4 / 5-nitrofuran-2-carbonyl chloride
Basic Information
CAS
25084-14-4
Multi CAS
No
Molecular Formula
C5H2ClNO4
Molecular Weight
175.520000
Exact Mass
174.967235
SMILES
C1=C(OC(=C1)[N+](=O)[O-])C(=O)Cl
InChI
InChI=1S/C5H2ClNO4/c6-5(8)3-1-2-4(11-3)7(9)10/h1-2H
InChIKey
OLEFNFXYGGTROA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
35.55
TPSA
73.35
LogP / Solubility
WLOGP
1.57
MLOGP
1.38
XLogP3
2
Consensus LogP
1.65
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.34
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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