CAS 5467-61-8 Ethyl 2-chloroquinoline-4-carboxylate (HCID 230586)

Substructure search Find similar structures

Basic information

CAS: 5467-61-8
Standard SMILES: CCOC(=O)c1cc(Cl)nc2ccccc12
InChIKey: AXLMKXSYVPIPMF-UHFFFAOYSA-N
Molecular formula: C12H10ClNO2
Average molar mass: 235.66 g/mol
Monoisotopic mass: 235.04000624

Names & identifiers

Preferred name: Ethyl 2-chloroquinoline-4-carboxylate
IUPAC: ethyl 2-chloroquinoline-4-carboxylate
English name: 4-Quinolinecarboxylic acid, 2-chloro-, ethyl ester
Molecular formula: C12H10ClNO2
Molecular weight: 235.67

Names & synonyms

ethyl 2-chloroquinoline-4-carboxylate5467-61-8NSC25659ethyl 2-chlorocinchoninateSCHEMBL8562988DTXSID80969964AXLMKXSYVPIPMF-UHFFFAOYSA-N2-Chloro-4-ethoxycarbonylquinolineethyl2-chloroquinoline-4-carboxylateBBL012542MFCD05039607NSC-25659

Show more names

4-Quinolinecarboxylic acid, 2-chloro-, ethyl ester

AKOS003246367SB71851VS-03380DB-124768CS-0327013

Database identifiers

CAS: 5467-61-8
PubChem CID: 230586
DTXSID: DTXSID80969964
Nikkaji: J1.398.555C

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 39.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 259

Physicochemical properties

storage temp.: 2 · 2-8°C
InChI: InChI=1S/C12H10ClNO2/c1-2-16-12(15)9-7-11(13)14-10-6-4-3-5-8(9)10/h3-7H,2H2,1H3
InChIKey: AXLMKXSYVPIPMF-UHFFFAOYSA-N
SMILES: N1C2C(=CC=CC=2)C(C(OCC)=O)=CC=1Cl