Basic information
- CAS
21911-84-2- Standard SMILES
COC(=O)CCNc1ccccc1- InChIKey
TWAMXXLZDQNMCF-UHFFFAOYSA-N- Molecular formula
- C10H13NO2
- Average molar mass
- 179.22 g/mol
- Monoisotopic mass
- 179.09462866
Names & identifiers
- Preferred name
- N-Phenyl-beta-alanine methyl ester
- IUPAC
- methyl 3-anilinopropanoate
- English name
- 3-Phenylamino-propionic acid methyl ester
- Molecular formula
- C10H13NO2
- Molecular weight
- 179.22
Names & synonyms
21911-84-2Methyl N-phenyl-beta-alaninateN-Phenyl-beta-alanine methyl esterDTXSID10176326RefChem:1092061DTXCID8098817244-656-8METHYL 3-(PHENYLAMINO)PROPANOATEmethyl 3-anilinopropanoate3-PHENYLAMINO-PROPIONIC ACID METHYL ESTERMFCD00089334NSC144467
Show more names
ethyl 3-(phenylamino)propanoateMethyl 3-(phenylamino)N-Phenyl-β-alanine methyl esterN-phenyl-b-Alanine, methyl esterβ-Alanine, N-phenyl-, methyl ester
F2189-0200SCHEMBL505867beta-Alanine, N-phenyl-, methyl ester3-Anilinopropionic acid methyl estermethyl 3-anilinopropionateMethyl 3-(phenylamino)propioSCHEMBL7795577SCHEMBL8413935
Database identifiers
- CAS
21911-84-2- PubChem CID
- 89103
- DTXSID
DTXSID10176326- EC Number
- 244-656-8
- Nikkaji
- J83.115H
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 38.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 153
Physicochemical properties
- Melting point
- 37.6 · 37.6-38.3 °C
- Boiling point
- 125 · 125-126 °C(Press: 3 Torr)
- Density
- 1.107 · 1.107±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C(protect from light)
- pka
- 4.32 · 4.32±0.50(Predicted)
- Appearance
- White to light yellow Solid
- HazardClass
- IRRITANT
- HS Code
- 2922498590 · 2922498590
Safety & regulation
Safety data
- hs_code
- 2922498590
- hazard_class
- IRRITANT
Chemistry & industry
Upstream & downstream products
Upstream raw materials
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Related reactions
10 records
Compound notes
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