Quinolinepropionic acid, 1,2,3,4-tetrahydro-

HCID 98707

Notes Reactions

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Basic information

CAS: 91641-02-0
Standard SMILES: O=C(O)CCN1CCCc2ccccc21
InChIKey: BHSFGROFSZRPCD-UHFFFAOYSA-N
Molecular formula: C12H15NO2
Average molar mass: 205.25 g/mol
Monoisotopic mass: 205.11027872

Names & identifiers

Preferred name: Quinolinepropionic acid, 1,2,3,4-tetrahydro-
IUPAC: 3-(3,4-dihydro-2H-quinolin-1-yl)propanoic acid
English name: 1,2,3,4-Tetrahydroquinolinepropionic acid
Molecular formula: C12H15NO2
Molecular weight: 205.25

Names & synonyms

91641-02-0Quinolinepropionic acid, 1,2,3,4-tetrahydro-1,2,3,4-Tetrahydroquinolinepropionic acid1(2h)-quinolinepropanoic acid, 3,4-dihydro-3,4-DIHYDRO-1(2H)-QUINOLINEPROPANOIC ACIDNSC 160228BRN 0171308Z6WT7D96E71-(2-Carboxyethyl)-1,2,3,4-tetrahydroquinolinePropionic acid, 3-(1,2,3,4-tetrahydro-1-quinolyl)-NSC-160228DTXSID90238658

Show more names

4-20-00-02937 (Beilstein Handbook Reference)3-(1,2,3,4-Tetrahydroquinol-1-yl)propionic acidRefChem:178261DTXCID40161149BHSFGROFSZRPCD-UHFFFAOYSA-N3-(1,2,3,4-tetrahydroquinolin-1-yl)propanoic acid3-(3,4-dihydro-2H-quinolin-1-yl)propanoic acid3-(3,4-dihydroquinolin-1(2H)-yl)propanoic acid

Database identifiers

CAS: 91641-02-0
PubChem CID: 98707
DTXSID: DTXSID90238658
ChEMBL: CHEMBL2347372
UNII: Z6WT7D96E7
EC Number: 850-470-3
Nikkaji: J84.932D

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 230

Physicochemical properties

Melting point: 70 · 70-72°
Boiling point: 399.102 · 399.102±25.00 °C(Press: 760.00 Torr)(predicted)
Density: 1.166 · 1.166±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
pka: 3.738 · 3.738±0.10(predicted)
FDA UNII: 6 WT7D96E7 · Z6WT7D96E7
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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%)

Safety data

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