Basic information
- CAS
201408-36-8- Standard SMILES
CCOc1cc(C(N)CC(=O)O)ccc1OC- InChIKey
JTQCVSLHXUMLGF-UHFFFAOYSA-N- Molecular formula
- C12H17NO4
- Average molar mass
- 239.27 g/mol
- Monoisotopic mass
- 239.11575802
Names & identifiers
- Preferred name
- 3-Amino-3-(3-ethoxy-4-methoxyphenyl)propanoic acid
- IUPAC
- 3-amino-3-(3-ethoxy-4-methoxyphenyl)propanoic acid
- English name
- 3-Amino-3-(3-ethoxy-4-methoxy-phenyl)-propionic acid
- Molecular formula
- C12H17NO4
- Molecular weight
- 239.27
Names & synonyms
3-amino-3-(3-ethoxy-4-methoxyphenyl)propanoic acid201408-36-8benzenepropanoic acid, beta-amino-3-ethoxy-4-methoxy-6794AD3-amino-3-(3'-ethoxy-4'-methoxyphenyl)propionic acidSCHEMBL2989854DTXSID60399341JTQCVSLHXUMLGF-UHFFFAOYSA-N3-AMINO-3-(3-ETHOXY-4-METHOXY-PHENYL)-PROPANOIC ACIDHMS5170L21ALBB-020799MFCD03001188
Show more names
RARECHEM AL BL 06693-ammonio-3-(3-ethoxy-4-methoxy-phenyl)propionate3-azaniumyl-3-(3-ethoxy-4-methoxyphenyl)propanoateBenzenepropanoic acid, β-amino-3-ethoxy-4-methoxy-3-azaniumyl-3-(3-ethoxy-4-methoxy-phenyl)propanoate3-Amino-3-(3-ethoxy-4-methoxy-phenyl)-propionic acid
AKOS000266579AKOS016054884DB-394528EN300-18432793-ammonio-3-(3-ethoxy-4-methoxyphenyl)propanoateSR-010001043843-amino-3-(3-ethoxy-4-methoxyphenyl)propionic acid3-amino-3-(3-ethoxy4-methoxyphenyl)propionic acid
Database identifiers
- CAS
201408-36-8- PubChem CID
- 4102151
- DTXSID
DTXSID60399341
Properties
Computed structural properties
- XLogP
- -1.7
- Topological polar surface area
- 81.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 247
Physicochemical properties
- Boiling point
- 391.2 · 391.2±42.0 °C(Predicted)
- Density
- 1.182 · 1.182±0.06 g/cm3(Predicted)
- pka
- 3.74 · 3.74±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers4 total
Protheragen-ING+86-15618352007 · [email protected]
上海安米克化学品有限公司微信 17321281695 18019252918 · [email protected]
北京蓝博中兴科技有限公司010-56330744 15210344275 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
16 records
Compound notes
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