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A12B4C3 - ≥98%(HPLC) , CAS No.1005129-80-5

CAS: 1005129-80-5 Cat. No.: A287308 Molecular Weight: 534.65 EC Number: 663-310-0
COA
A12B4C3 - ≥98%(HPLC) CAS No(1005129-80-5) by Aladdin Scientific
AVAILABLE TO ORDER
GRADE & PURITY ≥98%(HPLC)
Synonyms
A 12B4C3;A-12B4C3 | DTXSID90425001 | A12 B4 C3 | 4a,7a-Dihydro-2-(1-hydroxyundecyl)-1-[(4-nitrophenyl)amino]-6-phenyl-1H-pyrrolo[3,4-b]pyridine-5,7(2H,6H)-dione | A12B4C3 | A-12-B-4-C-3 | A12-B4-C3 | BCB02_000099 | A 12 B 4 C 3 | HY-100683 | A12B4C3, >=98
Storage
Store at 2-8°C
Shipped In
Wet ice
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Size
Status
Price
Qty
10mg
A287308-10mg
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.
$552.90
50mg
A287308-50mg
8-12 wks(?) Production requires sourcing of materials. We appreciate your patience and understanding.
$2,317.90
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SDS
Safety data
COA
Certificate
DS
Datasheet
SP
Spec sheet
Specifications Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solution Calculators Reviews
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Why this grade

≥98%(HPLC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Store at 2-8°C Ships Wet ice Check lot-specific COA for exact specifications.

📋

Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Synonyms
A 12B4C3;A-12B4C3 | DTXSID90425001 | A12 B4 C3 | 4a, 7a-Dihydro-2-(1-hydroxyundecyl)-1-[(4-nitrophenyl)amino]-6-phenyl-1H-pyrrolo[3, 4-b]pyridine-5, 7(2H, 6H)-dione | A12B4C3 | A-12-B-4-C-3 | A12-B4-C3 | BCB02_000099 | A 12 B 4 C 3 | HY-100683 | A12B4C3, >=98
Specifications & Purity
≥98%(HPLC)
Biochemical and Physiological Mechanisms
Potent and selective polynucleotide kinase/phosphatase (PNKP) inhibitor (IC50= 60 nM). Displays no effect on calcineurin, protein PP-1 or APTX. Interrupts DNA repair and enhances radiosensitivity of human A549 lung carcinoma and MDA-MB-231 cells.
Storage
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Action Type
INHIBITOR
Purity
≥98%(HPLC)
Names and Identifiers
Canonical SmilesCCCCCCCCCCC(C1C=CC2C(N1NC3=CC=C(C=C3)[N+](=O)[O-])C(=O)N(C2=O)C4=CC=CC=C4)O
IUPAC Name2-(1-hydroxyundecyl)-1-(4-nitroanilino)-6-phenyl-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione
InChIKeyKVHGJAKTBPFFNV-UHFFFAOYSA-N
INCHI1S/C30H38N4O5/c1-2-3-4-5-6-7-8-12-15-27(35)26-21-20-25-28(30(37)32(29(25)36)23-13-10-9-11-14-23)33(26)31-22-16-18-24(19-17-22)34(38)39/h9-11,13-14,16-21,25-28,31,35H,2-8,12,15H2,1H3
Isomeric SMILES CCCCCCCCCCC(C1C=CC2C(N1NC3=CC=C(C=C3)[N+](=O)[O-])C(=O)N(C2=O)C4=CC=CC=C4)O
Molecular Weight 534.65
Reaxy-Rn 20920240
Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20920240&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

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📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

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Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassOrganoheterocyclic compounds
ClassPyrrolidines
SubclassPhenylpyrrolidines
Intermediate Tree Nodes Not available
Direct ParentPhenylpyrrolidines
Alternative Parents Alpha amino acids and derivatives  Pyrrolopyridines  Nitrobenzenes  Phenylhydrazines  Nitroaromatic compounds  Pyrrolidine-2-ones  Pyridines and derivatives  N-substituted carboxylic acid imides  Pyrroles  Dicarboximides  Secondary alcohols  Lactams  Propargyl-type 1,3-dipolar organic compounds  Alkylhydrazines  Organic oxoazanium compounds  Azacyclic compounds  Hydrocarbon derivatives  Carbonyl compounds  Organic oxides  Organic salts  Organic zwitterions  
Molecular FrameworkAromatic heteropolycyclic compounds
Substituents 1-phenylpyrrolidine - Alpha-amino acid or derivatives - Nitrobenzene - Pyrrolopyridine - Nitroaromatic compound - Phenylhydrazine - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Pyridine - Pyrrolidone - Benzenoid - 2-pyrrolidone - Carboxylic acid imide - Dicarboximide - Pyrrole - Lactam - C-nitro compound - Organic nitro compound - Secondary alcohol - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Alkylhydrazine - Organic oxoazanium - Azacycle - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Alcohol - Hydrazine derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic salt - Organic zwitterion - Aromatic heteropolycyclic compound
DescriptionThis compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
External Descriptors Not available
3D Structure
Interactive Chemical Structure Model





Associated Targets(Human)
PNKP Tchem Bifunctional polynucleotide phosphatase/kinase (4 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
PPP1CC Tchem Serine/threonine protein phosphatase PP1-gamma catalytic subunit (63 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDA-MB-231 (73002 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
M059J (150 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
APTX Tbio Aprataxin (1 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Associated Targets(non-human)
Hdac6 Histone deacetylase 6 (222 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
rep Replicase polyprotein 1ab (378 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SARS-CoV-2 (38078 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mechanisms of Action
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
SolubilitySolvent:DMSO, Max Conc. mg/mL: 53.47, Max Conc. mM: 100
Molecular Weight534.600 g/mol
XLogP38.000
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count13
Exact Mass534.284 Da
Monoisotopic Mass534.284 Da
Topological Polar Surface Area119.000 Ų
Heavy Atom Count39
Formal Charge0
Complexity847.000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Solution Calculators
Reviews

Customer Reviews

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