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832684-43-2 molecular structure
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5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid

ChemBase ID: 30998
Molecular Formular: C12H17NO3
Molecular Mass: 223.26828
Monoisotopic Mass: 223.12084341
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

Cite this record

CBID:30998 http://www.chembase.cn/molecule-30998.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
IUPAC Traditional name
5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
Synonyms
5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
5-tert-Butyl-4,5,6,7-tetrahydro-benzo[d]isoxazole-3-carboxylic acid
CAS Number
832684-43-2
MDL Number
MFCD04969897
PubChem SID
160994305
PubChem CID
2978334

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2978334 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 3.8945327  H Acceptors
H Donor LogD (pH = 5.5) 1.3052598 
LogD (pH = 7.4) -0.30018154  Log P 2.9162264 
Molar Refractivity 60.0712 cm3 Polarizability 22.547096 Å3
Polar Surface Area 63.33 Å2

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.305 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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