4-(Benzo[1,3]dioxol-5-ylcarbamoyl)-butyric acid
Basic information
- CAS
355810-48-9- Standard SMILES
O=C(O)CCCC(=O)Nc1ccc2c(c1)OCO2- InChIKey
YGFNTNYDYCLKCD-UHFFFAOYSA-N- Molecular formula
- C12H13NO5
- Average molar mass
- 251.23 g/mol
- Monoisotopic mass
- 251.07937252
Names & identifiers
- Preferred name
- 4-(Benzo[1,3]dioxol-5-ylcarbamoyl)-butyric acid
- IUPAC
- 5-(1,3-benzodioxol-5-ylamino)-5-oxopentanoic acid
- English name
- 4-(Benzo[1,3]dioxol-5-ylcarbamoyl)-butyric acid
- Molecular formula
- C12H13NO5
- Molecular weight
- 251.24
Names & synonyms
4-(Benzo[1,3]dioxol-5-ylcarbamoyl)-butyric acid355810-48-95-(benzo[d][1,3]dioxol-5-ylamino)-5-oxopentanoic acid5-(1,3-benzodioxol-5-ylamino)-5-oxopentanoic acidBAS 012997664-(N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)carbamoyl)butanoic acidOprea1_030475Oprea1_483621CHEMBL450039SBB027886STK391768AKOS000301546
Show more names
Pentanoic acid, 5-(1,3-benzodioxol-5-ylamino)-5-oxo-
CS-0332629ST50008595AK-968/12117447SR-01000314653SR-01000314653-1
Database identifiers
- CAS
355810-48-9- PubChem CID
- 767218
- ChEMBL
CHEMBL450039
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 84.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 320
Physicochemical properties
- Boiling point
- 529.9 · 529.9±50.0 °C(Predicted)
- Density
- 1.412 · 1.412±0.06 g/cm3(Predicted)
- pka
- 4 · 4+-.0.10(Predicted)
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_code
- Xi
- hazard_class
- IRRITANT
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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