1H-Indole-2-carboxylic acid, 3-(2-aminoethyl)-5-methoxy-
Basic information
- CAS
52648-13-2- Standard SMILES
COc1ccc2[nH]c(C(=O)O)c(CCN)c2c1- InChIKey
FBEQOUNJJYSFJU-UHFFFAOYSA-N- Molecular formula
- C12H14N2O3
- Average molar mass
- 234.25 g/mol
- Monoisotopic mass
- 234.10044231
Names & identifiers
- Preferred name
- 1H-Indole-2-carboxylic acid, 3-(2-aminoethyl)-5-methoxy-
- IUPAC
- 3-(2-aminoethyl)-5-methoxy-1H-indole-2-carboxylic acid
- English name
- 3-(2-Amino-ethyl)-5-methoxy-1H-indole-2-carboxylic acid
- Molecular formula
- C12H14N2O3
- Molecular weight
- 234.25
Names & synonyms
3-(2-Aminoethyl)-5-methoxy-1H-indole-2-carboxylic acid1H-Indole-2-carboxylic acid, 3-(2-aminoethyl)-5-methoxy-DTXSID80967081RefChem:238963DTXCID40139468852648-13-23-(2-Amino-ethyl)-5-methoxy-1H-indole-2-carboxylic acidMFCD00450677Oprea1_187421Oprea1_2375962-Carboxy-5-methoxytryptamine3-(2-aminoethyl)-5-methoxyindole-2-carboxylic acid
Show more names
ZINC00075083Tryptamine Impurity 2Melatonin Impurities 18
5-Methoxytryptamine-2-carboxylic acid1H-indole-2-carboxylic acid, 3-(2-aminoethyl)-5-methoxy-, hydrochlorideZERO/001872BAS 020784165-methoxy-2-carboxytryptamineAKOS BC-0742TIMTEC-BB SBB005754P633T972KW
Database identifiers
- CAS
52648-13-2- PubChem CID
- 698111
- DTXSID
DTXSID80967081- UNII
- P633T972KW
- Nikkaji
- J360.050E
Properties
Computed structural properties
- XLogP
- -1.1
- Topological polar surface area
- 88.3 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 285
Physicochemical properties
- Melting point
- 246 · 246-248 °C
- Boiling point
- 489.9 · 489.9±40.0 °C(Predicted)
- Density
- 1.339 · 1.339±0.06 g/cm3(Predicted)
- form
- solid
- pka
- 4.02 · 4.02±0.30(Predicted)
- InChI
- 1S/C12H14N2O3/c1-17-7-2-3-10-9(6-7)8(4-5-13)11(14-10)12(15)16/h2-3,6,14H,4-5,13H2,1H3,(H,15,16)
- InChIKey
- FBEQOUNJJYSFJU-UHFFFAOYSA-N
- SMILES
- COc1ccc2[nH]c(C(O)=O)c(CCN)c2c1
- UNSPSC Code
- 12352200 · 12352200
- WGK Germany
- 3 · WGK 3
- HazardClass
- IRRITANT
- Storage Class
- 11 · 11 - Combustible Solids
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
- wgk
- WGK 3
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
0 records
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Compound notes
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