3-(Pyrimidin-4-yl)propanoic acid
Basic information
- CAS
819850-17-4- Standard SMILES
O=C(O)CCc1ccncn1- InChIKey
VWNJMRNPQZKKAU-UHFFFAOYSA-N- Molecular formula
- C7H8N2O2
- Average molar mass
- 152.15 g/mol
- Monoisotopic mass
- 152.0585775
Names & identifiers
- Preferred name
- 3-(Pyrimidin-4-yl)propanoic acid
- IUPAC
- 3-pyrimidin-4-ylpropanoic acid
- English name
- 3-Pyrimidin-4-yl-propionic acid
- Molecular formula
- C7H8N2O2
- Molecular weight
- 152.15
Names & synonyms
819850-17-43-(Pyrimidin-4-yl)propanoic acidDTXSID80652849RefChem:275962DTXCID40603599856-531-03-pyrimidin-4-yl-propionic acid4-Pyrimidinepropanoic acid3-pyrimidin-4-ylPropanoic acidMFCD06796207Pyrimidine-4-propanoic AcidSCHEMBL18906036
Show more names
3-(Pyrimidin-4-yl)propanoicacidUHB85017AKOS005254625SB56224SY158732CS-0237007EN300-176496G92072
Database identifiers
- CAS
819850-17-4- PubChem CID
- 33728243
- DTXSID
DTXSID80652849- EC Number
- 856-531-0
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 63.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 138
Physicochemical properties
- Boiling point
- 320.6 · 320.6±17.0 °C(Predicted)
- Density
- 1.269 · 1.269
- pka
- 4.35 · 4.35±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H319-H315
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H335-H319-H315
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…