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885-70-1 molecular structure
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2,4,9-triazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

ChemBase ID: 65500
Molecular Formular: C12H9N3O
Molecular Mass: 211.21936
Monoisotopic Mass: 211.07456192
SMILES and InChIs

SMILES:
[nH]1c2c([nH]c(=O)c3c1cccc3)cccn2
Canonical SMILES:
O=c1[nH]c2cccnc2[nH]c2c1cccc2
InChI:
InChI=1S/C12H9N3O/c16-12-8-4-1-2-5-9(8)14-11-10(15-12)6-3-7-13-11/h1-7H,(H,13,14)(H,15,16)
InChIKey:
MIRBIZDDMSFTKY-UHFFFAOYSA-N

Cite this record

CBID:65500 http://www.chembase.cn/molecule-65500.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4,9-triazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
2,4,9-triazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
IUPAC Traditional name
2,4,9-triazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
2,4,9-triazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Synonyms
5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one
5,6-Dihydro-6-oxo-11H-pyrido-[2,3-b][1,4]benzodiazepine
5,11-Dihydropyrido[2,3-b][1,4]benzodiazepin-6-one
CAS Number
885-70-1
MDL Number
MFCD00190169
PubChem SID
162031239
PubChem CID
70169

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 70169 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.884205  H Acceptors
H Donor LogD (pH = 5.5) 3.1485162 
LogD (pH = 7.4) 3.2069254  Log P 3.2085958 
Molar Refractivity 62.1763 cm3 Polarizability 22.444824 Å3
Polar Surface Area 54.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
1.442 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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