A-49816
Basic information
- CAS
78235-72-0- Standard SMILES
CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(CN)c2)c(Cl)c1Cl- InChIKey
KWDSYQYCWWCCAV-UHFFFAOYSA-N- Molecular formula
- C18H17Cl2NO5
- Average molar mass
- 398.2 g/mol
- Monoisotopic mass
- 397.048378
Overview
structure given in first source
Names & identifiers
- Preferred name
- A-49816
- IUPAC
- ethyl 2-[4-[3-(aminomethyl)-4-hydroxybenzoyl]-2,3-dichlorophenoxy]acetate
Names & synonyms
78235-72-0A 49816A-49816Acetic acid, (4-(3-(aminomethyl)-4-hydroxybenzoyl)-2,3-dichlorophenoxy)-, ethyl ester898P546L4IDTXSID70228911(2,3-dichloro-4-(3-aminomethyl-4-hydroxybenzoyl)phenoxy)ethyl esterEthyl (2,3-dichloro-4-(3-aminomethyl-4-hydroxybenzoyl)phenoxy)acetateRefChem:138446DTXCID20151402ethyl 2-[4-[3-(aminomethyl)-4-hydroxybenzoyl]-2,3-dichlorophenoxy]acetate(2,3-Dichloro-4-(3-aminomethyl-4-hydroxybenzoyl)phenoxy)acetic acid ethyl ester
Show more names
Ethyl 2-(4-(3-(aminomethyl)-4-hydroxybenzoyl)-2,3-dichlorophenoxy)acetateUNII-898P546L4Iorb1698826CHEMBL1192111AKOS030599666ethyl 2-[4-[3-(aminomethyl)-4-hydroxy-benzoyl]-2,3-dichloro-phenoxy]acetateHY-129557T29496
Database identifiers
- CAS
78235-72-0- PubChem CID
- 132835
- DTXSID
DTXSID70228911- ChEMBL
CHEMBL1192111- UNII
- 898P546L4I
- Nikkaji
- J228.016G
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 98.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 492
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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