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1005129-80-5 molecular structure
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2-(1-hydroxyundecyl)-1-[(4-nitrophenyl)amino]-6-phenyl-1H,2H,4aH,5H,6H,7H,7aH-pyrrolo[3,4-b]pyridine-5,7-dione

ChemBase ID: 154866
Molecular Formular: C30H38N4O5
Molecular Mass: 534.64652
Monoisotopic Mass: 534.28422034
SMILES and InChIs

SMILES:
CCCCCCCCCCC(C1C=CC2C(N1Nc1ccc(cc1)[N+](=O)[O-])C(=O)N(C2=O)c1ccccc1)O
Canonical SMILES:
CCCCCCCCCCC(C1C=CC2C(N1Nc1ccc(cc1)[N+](=O)[O-])C(=O)N(C2=O)c1ccccc1)O
InChI:
InChI=1S/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
InChIKey:
KVHGJAKTBPFFNV-UHFFFAOYSA-N

Cite this record

CBID:154866 http://www.chembase.cn/molecule-154866.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1-hydroxyundecyl)-1-[(4-nitrophenyl)amino]-6-phenyl-1H,2H,4aH,5H,6H,7H,7aH-pyrrolo[3,4-b]pyridine-5,7-dione
IUPAC Traditional name
2-(1-hydroxyundecyl)-1-[(4-nitrophenyl)amino]-6-phenyl-2H,4aH,7aH-pyrrolo[3,4-b]pyridine-5,7-dione
Synonyms
2-(1-Hydroxyundecyl)-1-(4-nitrophenylamino)-6-phenyl-6,7a-dihydro-1H-pyrrolo[3,4-b]pyridine-5,7(2H,4aH)-dione
4a,7a-Dihydro-2-(1-hydroxyundecyl)-1-[(4-nitrophenyl)amino]-6-phenyl-1H-pyrrolo[3,4-b]pyridine-5,7(2H,6H)-dione
A12B4C3
CAS Number
1005129-80-5
MDL Number
MFCD17215976
PubChem SID
162249004
PubChem CID
6610064

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A8736 external link Add to cart Please log in.
Data Source Data ID
PubChem 6610064 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.372704  H Acceptors
H Donor LogD (pH = 5.5) 6.3353863 
LogD (pH = 7.4) 6.33508  Log P 6.335544 
Molar Refractivity 151.8511 cm3 Polarizability 57.68175 Å3
Polar Surface Area 118.7 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: ≥20 mg/mL expand Show data source
Apperance
yellow powder expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
25 expand Show data source
Safety Statements
45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P301 + P310 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C30H38N4O5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A8736 external link
Biochem/physiol Actions
A12B4C3 is a potent and specific hPNKP phosphatase inhibitor. A12B4C3 doubles the radiosensitivity of human A549 lung carcinoma and MDA-MB-231 breast adenocarcinoma cells.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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