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13-methyl-1,8,10-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-12-carboxylic acid
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ChemBase ID:
122702
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Molecular Formular:
C12H9N3O2
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Molecular Mass:
227.21876
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Monoisotopic Mass:
227.06947654
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SMILES and InChIs
SMILES:
c12n(c(c(cn2)C(=O)O)C)c2c(n1)cccc2
Canonical SMILES:
OC(=O)c1cnc2n(c1C)c1ccccc1n2
InChI:
InChI=1S/C12H9N3O2/c1-7-8(11(16)17)6-13-12-14-9-4-2-3-5-10(9)15(7)12/h2-6H,1H3,(H,16,17)
InChIKey:
SPUWGRXKFQCJJW-UHFFFAOYSA-N
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Cite this record
CBID:122702 http://www.chembase.cn/molecule-122702.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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13-methyl-1,8,10-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-12-carboxylic acid
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IUPAC Traditional name
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13-methyl-1,8,10-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene-12-carboxylic acid
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Synonyms
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4-methylbenzo[4,5]imidazo[1,2-a]pyrimidine-3-carboxylic acid
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4-methylpyrimido[1,2-a]benzimidazole-3-carboxylic acid
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.6235595
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-0.91306543
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LogD (pH = 7.4)
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-2.302874
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Log P
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0.7071835
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Molar Refractivity
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63.1512 cm3
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Polarizability
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24.00625 Å3
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Polar Surface Area
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67.49 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent