5-Fluorotryptamine

HCID 164682

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Basic information

CAS: 576-16-9
Standard SMILES: NCCc1c[nH]c2ccc(F)cc12
InChIKey: ZKIORVIXEWIOGB-UHFFFAOYSA-N
Molecular formula: C10H11FN2
Average molar mass: 178.21 g/mol
Monoisotopic mass: 178.09062652

Names & identifiers

Preferred name: 5-Fluorotryptamine
IUPAC: 2-(5-fluoro-1H-indol-3-yl)ethanamine
English name: 5-Fluorotryptamine
Molecular formula: C10H11FN2
Molecular weight: 178.21

Names & synonyms

5-Fluorotryptamine576-16-91H-Indole-3-ethanamine, 5-fluoro-AY99XA22FGDTXSID20206229RefChem:102668DTXCID70128720801-264-72-(5-fluoro-1H-indol-3-yl)ethanamine3-(2-Aminoethyl)-5-fluoro-1H-indole2-(5-FLUORO-1H-INDOL-3-YL)ETHAN-1-AMINEMFCD00797830

Show more names

AKOS B030092RARECHEM AN KA 14175-Fluorotryptamine，95% min5-FLUOROTRYPTAMINE,HPLC 98%2-(5-Fluoro-1H-indole-3-yl)ethanamine

CHEMBL2756282-(5-Fluoro-1H-indol-3-yl)-ethylamine2-(5-fluoroindol-3-yl)ethylamine2-(5-Fluoro-1H-indol-3-yl)ethylamineZKIORVIXEWIOGB-UHFFFAOYSA-N5-FLUORO-1H-INDOLE-3-ETHANAMINEChemDiv2_003993UNII-AY99XA22FG

Database identifiers

CAS: 576-16-9
PubChem CID: 164682
DTXSID: DTXSID20206229
ChEMBL: CHEMBL275628
UNII: AY99XA22FG
EC Number: 801-264-7
Nikkaji: J330.988F

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 41.8 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 174

Physicochemical properties

Melting point: 273 · 273-275 °C
Boiling point: 346 · 346.0±27.0 °C(Predicted)
Density: 1.249 · 1.249±0.06 g/cm3(Predicted)
pka: 16.37 · 16.37±0.30(Predicted)
form: solid
InChI: 1S/C10H11FN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3-4,12H2
InChIKey: ZKIORVIXEWIOGB-UHFFFAOYSA-N
SMILES: NCCc1c[nH]c2ccc(F)cc12
CAS DataBase Reference: 576 · 576-16-9(CAS DataBase Reference)
FDA UNII: 99 XA22FG · AY99XA22FG
UNSPSC Code: 12352116 · 12352116
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H319-H315
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Hazard Codes: Xi,Xn
Risk Statements: 20 · 20/21/22-36/37/38-22
Safety Statements: 26 · 26-36
WGK Germany: 3 · WGK 3
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

Safety data

wgk: WGK 3
risk_code: 20/21/22-36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-36
Storage Class: 11 - Combustible Solids
Hazard statements: H335-H319-H315
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P