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1086386-77-7 molecular structure
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6-(3-methoxypropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid

ChemBase ID: 297226
Molecular Formular: C15H15N3O4
Molecular Mass: 301.2973
Monoisotopic Mass: 301.10625598
SMILES and InChIs

SMILES:
COCCCn1c(cc2c1nc1ccccn1c2=O)C(=O)O
Canonical SMILES:
COCCCn1c(cc2c1nc1ccccn1c2=O)C(=O)O
InChI:
InChI=1S/C15H15N3O4/c1-22-8-4-7-17-11(15(20)21)9-10-13(17)16-12-5-2-3-6-18(12)14(10)19/h2-3,5-6,9H,4,7-8H2,1H3,(H,20,21)
InChIKey:
ZSXWKGKZYAJEAX-UHFFFAOYSA-N

Cite this record

CBID:297226 http://www.chembase.cn/molecule-297226.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(3-methoxypropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid
IUPAC Traditional name
6-(3-methoxypropyl)-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylic acid
Synonyms
1-(3-Methoxypropyl)-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxylic acid
1-(3-甲氧基丙基)-4-羰基-1,4-二氢吡啶并[1,2-a]吡咯并[2,3-d]嘧啶-2-羧酸
CAS Number
1086386-77-7
MDL Number
MFCD11655653
PubChem SID
180682757
PubChem CID
46741444

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 46741444 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4108033  H Acceptors
H Donor LogD (pH = 5.5) -1.3064678 
LogD (pH = 7.4) -2.6047766  Log P 0.57841724 
Molar Refractivity 82.9207 cm3 Polarizability 29.249752 Å3
Polar Surface Area 84.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
247°C dec. expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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