5-fluoro-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole

HCID 11344959CAS 127626-06-6

Substructure search Find similar structures

Basic information

Standard SMILES: Fc1ccc2[nH]cc(C3=CCNCC3)c2c1
InChIKey: NOBJPJHWOFGLFA-UHFFFAOYSA-N
Molecular formula: C13H13FN2
Average molar mass: 216.25 g/mol
Monoisotopic mass: 216.10627659

Names & identifiers

Preferred name: 5-fluoro-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
IUPAC: 5-fluoro-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
English name: 5-FLUORO-3-(1,2,3,6-TETRAHYDRO-PYRIDIN-4-YL)-1H-INDOLE
Molecular formula: C13H13FN2
Molecular weight: 216.25

Names & synonyms

127626-06-65-fluoro-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indoleDTXSID60463016RefChem:535864DTXCID20413835886-273-45-Fluoro-3-(1,2,3,6-tetrahydro-pyridin-4-yl)-1H-indoleMFCD09833282CHEMBL269065-fluoro-3-(1,2,3,6-tetrahydropyridin-4-yl)indoleNOBJPJHWOFGLFA-UHFFFAOYSA-N5-fluoro-3-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-Indole

Show more names

5-Fluoro-3-(1,2,3,6-tetrahydro-4-pyridyl)indole, 97%1H-Indole, 5-fluoro-3-(1,2,3,6-tetrahydro-4-pyridinyl)-

SCHEMBL2778860BDBM50015712EBC-04186AKOS013165293DB-062598CS-0214991EN300-211881F435212

Database identifiers

CAS: 127626-06-6
PubChem CID: 11344959
DTXSID: DTXSID60463016
ChEMBL: CHEMBL26906
EC Number: 886-273-4
Nikkaji: J336.561A

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 27.8 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 16
Formal charge: 0
Complexity: 290

Physicochemical properties

Boiling point: 403.6 · 403.6±45.0 °C(Predicted)
Density: 1.238 · 1.238±0.06 g/cm3(Predicted)
pka: 16.23 · 16.23±0.30(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H335-H315
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H335-H315
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P