Basic information
- CAS
17834-19-4- Standard SMILES
CC(NCc1ccc2c(c1)OCO2)C(=O)O- InChIKey
LMYHQSMZZIZIOM-UHFFFAOYSA-N- Molecular formula
- C11H13NO4
- Average molar mass
- 223.22 g/mol
- Monoisotopic mass
- 223.0844579
Names & identifiers
- Preferred name
- Alanine, N-piperonyl-
- IUPAC
- 2-(1,3-benzodioxol-5-ylmethylamino)propanoic acid
- English name
- 2-[(1,3-Benzodioxol-5-yl)methylamino]propionic acid
- Molecular formula
- C11H13NO4
- Molecular weight
- 223.23
Names & synonyms
N-PiperonylalanineALANINE, N-PIPERONYL-BRN 13186493201-30-7Propionic acid, 2-(3,4-methylenedioxybenzylamino)-RefChem:318024NSC86378SCHEMBL19326700DTXSID90953894NSC-86378N-[(2H-1,3-Benzodioxol-5-yl)methyl]alanine17834-19-4
Show more names
Alanine, N-piperonyl- (7CI,8CI)2-[(1,3-Benzodioxol-5-yl)methylamino]propionic acid
Database identifiers
- CAS
17834-19-4、3201-30-7- PubChem CID
- 18547
- DTXSID
DTXSID90953894- Nikkaji
- J55.193G
Properties
Computed structural properties
- XLogP
- -1
- Topological polar surface area
- 67.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 258
Physicochemical properties
- Melting point
- 262 · 262-264 °C
- Boiling point
- 364.51 °C · 364.51°C (rough estimate)
- Density
- 1.2446 · 1.2446 (rough estimate)
- refractive index
- 1.496 · 1.4960 (estimate)
- pka
- 2.24 · 2.24±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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