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5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
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ChemBase ID:
30998
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Molecular Formular:
C12H17NO3
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Molecular Mass:
223.26828
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Monoisotopic Mass:
223.12084341
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SMILES and InChIs
SMILES:
c1(c2c(on1)CCC(C2)C(C)(C)C)C(=O)O
Canonical SMILES:
OC(=O)c1noc2c1CC(CC2)C(C)(C)C
InChI:
InChI=1S/C12H17NO3/c1-12(2,3)7-4-5-9-8(6-7)10(11(14)15)13-16-9/h7H,4-6H2,1-3H3,(H,14,15)
InChIKey:
YAICHDLMXOAJLD-UHFFFAOYSA-N
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Cite this record
CBID:30998 http://www.chembase.cn/molecule-30998.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
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IUPAC Traditional name
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5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
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Synonyms
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5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
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5-tert-Butyl-4,5,6,7-tetrahydro-benzo[d]isoxazole-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
Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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Acid pKa
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3.8945327
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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1.3052598
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LogD (pH = 7.4)
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-0.30018154
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Log P
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2.9162264
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Molar Refractivity
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60.0712 cm3
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Polarizability
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22.547096 Å3
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Polar Surface Area
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63.33 Å2
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PATENTS
PATENTS
PubChem Patent
Google Patent