![CAS 10598-87-5 2-[1-Carbamoyl-2-(5-nitrofurfurylidene)hydrazino]acetic acid ethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/10598-87-5.gif)
CAS RN: 10598-87-5
2-[1-Carbamoyl-2-(5-nitrofurfurylidene)hydrazino]acetic acid ethyl ester
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260209 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS10598-87-5
- Purity/Analytical Methods: >99.0%
10598-87-5 / ethyl 2-[carbamoyl-[(E)-(5-nitrofuran-2-yl)methylideneamino]amino]acetate
2-[1-Carbamoyl-2-(5-nitrofurfurylidene)hydrazino]acetic acid ethyl ester | ethyl 2-[carbamoyl-[(5-nitro-2-furyl)methyleneamino]amino]acetate
Basic Information
CAS
10598-87-5
Multi CAS
Yes
Molecular Formula
C10H12N4O6
Molecular Weight
284.230000
Exact Mass
284.075684
SMILES
CCOC(=O)CN(C(=O)N)/N=C/C1=CC=C(O1)[N+](=O)[O-]
InChI
InChI=1S/C10H12N4O6/c1-2-19-9(15)6-13(10(11)16)12-5-7-3-4-8(20-7)14(17)18/h3-5H,2,6H2,1H3,(H2,11,16)/b12-5+
InChIKey
ONHUPCAVZVIYFY-LFYBBSHMSA-N
Synonyms
2-[1-Carbamoyl-2-(5-nitrofurfurylidene)hydrazino]acetic acid ethyl ester
ethyl 2-[carbamoyl-[(5-nitro-2-furyl)methyleneamino]amino]acetate
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
5
Fraction Csp3
0.3
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
1
Molar refractivity
65.88
TPSA
141.27
LogP / Solubility
WLOGP
0.47
MLOGP
0.42
XLogP3
0.6
Consensus LogP
0.5
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-2.23
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.61
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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