5-Benzoxazoleacetic acid, alpha-methyl-2-(3,4-methylenedioxyphenyl)-
Basic information
- CAS
51234-64-1- Standard SMILES
CC(C(=O)O)c1ccc2oc(-c3ccc4c(c3)OCO4)nc2c1- InChIKey
GYPZUNUCQUOPSL-UHFFFAOYSA-N- Molecular formula
- C17H13NO5
- Average molar mass
- 311.29 g/mol
- Monoisotopic mass
- 311.07937252
Names & identifiers
- Preferred name
- 5-Benzoxazoleacetic acid, alpha-methyl-2-(3,4-methylenedioxyphenyl)-
- IUPAC
- 2-[2-(1,3-benzodioxol-5-yl)-1,3-benzoxazol-5-yl]propanoic acid
- English name
- α-Methyl-2-(3,4-methylenedioxyphenyl)-5-benzoxazoleacetic acid
- Molecular formula
- C17H13NO5
- Molecular weight
- 311.29
Names & synonyms
BRN 0567987alpha-Methyl-2-(3,4-methylenedioxyphenyl)-5-benzoxazoleacetic acid51234-64-15-BENZOXAZOLEACETIC ACID, alpha-METHYL-2-(3,4-METHYLENEDIOXYPHENYL)-RefChem:301271DTXSID109655152-[2-(2H-1,3-BENZODIOXOL-5-YL)-1,3-BENZOXAZOL-5-YL]PROPANOIC ACID5-Benzoxazoleacetic acid, 2-(1,3-benzodioxol-5-yl)-α-methyl-α-Methyl-2-(3,4-methylenedioxyphenyl)-5-benzoxazoleacetic acid
Database identifiers
- CAS
51234-64-1- PubChem CID
- 39952
- DTXSID
DTXSID10965515- Nikkaji
- J67.872D
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 81.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 458
Physicochemical properties
- Melting point
- 185 · 185-188 °C(Solv: acetone (67-64-1))
- Boiling point
- 476.3 · 476.3±45.0 °C(Predicted)
- Density
- 1.41 · 1.410±0.06 g/cm3(Predicted)
- pka
- 4.37 · 4.37±0.30(Predicted)
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Compound notes
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