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849924-95-4 molecular structure
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8-(propan-2-yl)-2,8-diazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,11,13-pentaene-7-carboxylic acid

ChemBase ID: 12351
Molecular Formular: C16H18N2O2
Molecular Mass: 270.32632
Monoisotopic Mass: 270.13682783
SMILES and InChIs

SMILES:
N1(C(c2n(c3c(C1)cccc3)ccc2)C(=O)O)C(C)C
Canonical SMILES:
CC(N1Cc2ccccc2n2c(C1C(=O)O)ccc2)C
InChI:
InChI=1S/C16H18N2O2/c1-11(2)18-10-12-6-3-4-7-13(12)17-9-5-8-14(17)15(18)16(19)20/h3-9,11,15H,10H2,1-2H3,(H,19,20)
InChIKey:
QPMOGDACEZZUSZ-UHFFFAOYSA-N

Cite this record

CBID:12351 http://www.chembase.cn/molecule-12351.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-(propan-2-yl)-2,8-diazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,11,13-pentaene-7-carboxylic acid
IUPAC Traditional name
8-isopropyl-2,8-diazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,11,13-pentaene-7-carboxylic acid
Synonyms
5,6-Dihydro-5-isopropyl-4H-pyrrolo[1,2-a][1,4]benzodiazepine-4-carboxylic acid
5-Isopropyl-5,6-dihydro-4H-pyrrolo[1,2-a]-[1,4]benzodiazepine-4-carboxylic acid
CAS Number
849924-95-4
MDL Number
MFCD01765636
PubChem SID
160975658
PubChem CID
2761140

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2761140 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7645926  H Acceptors
H Donor LogD (pH = 5.5) -0.6769287 
LogD (pH = 7.4) -0.71603405  Log P -0.67669713 
Molar Refractivity 87.7825 cm3 Polarizability 30.661566 Å3
Polar Surface Area 45.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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