CAS RN: 41906-86-9
Nitrocefin
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250412 | 1mg / 5mg / 25mg / 100mg | Confirm by inquiry | Shanghai, Shandong, Chongqing, Guangdong, Hebei | Inquiry |
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250904 | 1mg / 5mg / 25mg | Confirm by inquiry | Shandong | 8-10 business days | Inquiry |
41906-86-9 / (6R,7R)-3-[(E)-2-(2,4-dinitrophenyl)ethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Nitrocefin | EWP54G0J8F | DTXSID401318525
Basic Information
CAS
41906-86-9
Multi CAS
Yes
Molecular Formula
C21H16N4O8S2
Molecular Weight
516.500000
Exact Mass
516.040956
SMILES
C1C(=C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CS3)C(=O)O)C=CC4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C21H16N4O8S2/c26-16(9-14-2-1-7-34-14)22-17-19(27)23-18(21(28)29)12(10-35-20(17)23)4-3-11-5-6-13(24(30)31)8-15(11)25(32)33/h1-8,17,20H,9-10H2,(H,22,26)(H,28,29)/b4-3+/t17-,20-/m1/s1
InChIKey
LHNIIDJCEODSHA-OQRUQETBSA-N
Synonyms
Nitrocefin
EWP54G0J8F
DTXSID401318525
(7R)-3-((E)-2,4-Dinitrostyryl)-7-(2-thienylacetamido)-3-cephem-4-carboxylic acid
(6R,7R)-3-((E)-2-(2,4-dinitrophenyl)ethenyl)-8-oxo-7-(2-(thiophen-2-yl)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
11
Fraction Csp3
0.19
Rotatable bonds
8
H-bond acceptors
9
H-bond donors
2
Molar refractivity
126.49
TPSA
172.99
LogP / Solubility
WLOGP
2.56
MLOGP
2.29
XLogP3
2.2
Consensus LogP
2.35
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.1
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
Safety & Transport
Pictogram(s)
Corrosive
Irritant
Signal
Danger
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P272, P280, P302+P352, P305+P354+P338, P317, P321, P332+P317, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
