CAS RN: 1189718-61-3
5-Amino-2-nitrobenzophenone-d5
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260609 | 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1189718-61-3
- Purity/Analytical Methods: >99.0%
1189718-61-3 / (2-amino-5-nitrophenyl)-(2,3,4,5,6-pentadeuteriophenyl)methanone
2-Amino-5-nitrobenzophenone | METHANONE, (2-AMINO-5-NITROPHENYL)PHENYL- | (2-Amino-5-nitrophenyl)phenylmethanone
Basic Information
CAS
1189718-61-3
Multi CAS
Yes
Molecular Formula
C13H10N2O3
Molecular Weight
247.260000
Exact Mass
247.100526
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N)[2H])[2H]
InChI
InChI=1S/C13H10N2O3/c14-12-7-6-10(15(17)18)8-11(12)13(16)9-4-2-1-3-5-9/h1-8H,14H2/i1D,2D,3D,4D,5D
InChIKey
PZPZDEIASIKHPY-RALIUCGRSA-N
Synonyms
2-Amino-5-nitrobenzophenone
METHANONE, (2-AMINO-5-NITROPHENYL)PHENYL-
(2-Amino-5-nitrophenyl)phenylmethanone
G2X8PCQ4GY
DTXSID40170317
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
67.38
TPSA
86.23
LogP / Solubility
WLOGP
2.41
MLOGP
2.12
XLogP3
3
Consensus LogP
2.51
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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