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CAS 1001852-10-3 1001852-10-3 molecular structure lightbox
CAS RN: 1001852-10-3

1001852-10-3

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251214 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1001852-10-3
  • Purity/Analytical Methods: >99.0%
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1001852-10-3 / 2-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-nitrobenzoic acid

Benzoic acid,2-[[(2,6-dioxo-3-piperidinyl)amino]carbonyl]-3-nitro- | Pomalidomide N-Carbonyl-3-nitrobenzoic Acid | 2-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-nitrobenzoic acid

Standard CAS: 1001852-10-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1001852-10-3
Multi CAS
No
Molecular Formula
C13H11N3O7
Molecular Weight
321.240000
Exact Mass
321.059700
SMILES
C1CC(=O)NC(=O)C1NC(=O)C2=C(C=CC=C2[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C13H11N3O7/c17-9-5-4-7(11(18)15-9)14-12(19)10-6(13(20)21)2-1-3-8(10)16(22)23/h1-3,7H,4-5H2,(H,14,19)(H,20,21)(H,15,17,18)
InChIKey
FEJBBSSDUGPALM-UHFFFAOYSA-N
Synonyms
Benzoic acid,2-[[(2,6-dioxo-3-piperidinyl)amino]carbonyl]-3-nitro- Pomalidomide N-Carbonyl-3-nitrobenzoic Acid 2-[(2,6-dioxopiperidin-3-yl)carbamoyl]-3-nitrobenzoic acid 2-((2,6-Dioxopiperidin-3-yl)carbamoyl)-3-nitrobenzoic acid Pomalidomide Impurity A

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.23
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
3
Molar refractivity
73.69
TPSA
155.71

LogP / Solubility

WLOGP
-0.17
MLOGP
-0.14
XLogP3
-0.2
Consensus LogP
-0.17
Log S (ESOL)
-1.65
Class (ESOL)
Soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.09
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)
-4.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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