4-(Dimethylamino)but-2-ynoic acid
Basic information
- CAS
118764-05-9- Standard SMILES
CN(C)CC#CC(=O)O- InChIKey
GPOHHJPOQPILBS-UHFFFAOYSA-N- Molecular formula
- C6H9NO2
- Average molar mass
- 127.14 g/mol
- Monoisotopic mass
- 127.06332853
Names & identifiers
- Preferred name
- 4-(Dimethylamino)but-2-ynoic acid
- IUPAC
- 4-(dimethylamino)but-2-ynoic acid
- English name
- 4-(dimethylamino)-2-Butynoic acid
- Molecular formula
- C6H9NO2
- Molecular weight
- 127.14
Names & synonyms
4-(dimethylamino)but-2-ynoic acid118764-05-94-(dimethylamino)but-2-ynoicacid4-(dimethylamino)-2-Butynoic acidMFCD192281204-Dimethylaminobut-2-ynoic Acid4-dimethylamino-2-butynoic acid4-dimethylamino-but-2-ynoic acid4-(dimethylamino)but-2-inoic acidSCHEMBL18956724-dimethylamino -2-butynoic acidGPOHHJPOQPILBS-UHFFFAOYSA-N
Show more names
4-dimethylamino -but-2-ynoic acid2-Butynoic acid, 4-(dimethylamino)-AKOS006379752AS-96190DA-22226SY278998CS-0371338F83838
Database identifiers
- CAS
118764-05-9- PubChem CID
- 15079752
Properties
Computed structural properties
- XLogP
- -2
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 160
Physicochemical properties
- Melting point
- 220 · 220-222 °C (decomp)(Solv: acetic acid (64-19-7))
- Boiling point
- 229.6 · 229.6±23.0 °C(Predicted)
- Density
- 1.127 · 1.127±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C, protect from light
- pka
- 1.32 · 1.32±0.10(Predicted)
- Appearance
- Light brown to brown Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Suppliers
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Related reactions
17 records
Compound notes
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