5,6,7,8-Tetrahydro-1-naphthalenecarboxylic acid

HCID 239604

Notes Reactions

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Basic information

CAS: 4242-18-6
Standard SMILES: O=C(O)c1cccc2c1CCCC2
InChIKey: GCFQXKYHWFWGSB-UHFFFAOYSA-N
Molecular formula: C11H12O2
Average molar mass: 176.21 g/mol
Monoisotopic mass: 176.08372962

Names & identifiers

Preferred name: 5,6,7,8-Tetrahydro-1-naphthalenecarboxylic acid
IUPAC: 5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
English name: 5,6,7,8-Tetrahydronaphthalene-1-carboxylic acid
Molecular formula: C11H12O2
Molecular weight: 176.21

Names & synonyms

4242-18-65,6,7,8-Tetrahydro-1-naphthalenecarboxylic acidRefChem:10721575,6,7,8-tetrahydronaphthalene-1-carboxylic acidMFCD014640305,6,7,8-tetrahydro-naphthalene-1-carboxylic acid5,6,7,8-TETRAHYDRO-1-NAPHTHOIC ACIDNSC 44874tetralin-5-carboxylic acid5,6,7,8-tetrahydronaphthalenecarboxylic acidNSC448741-Naphthoic acid, 5,6,7,8-tetrahydro-

Show more names

Palonosetron interMediater D5,6,7,8-Tetrahydro-1-naphthoic ac5.6.7.8-TETRAHYDRO-1-NAPHTOIC ACID5,6,7,8-tetrahedro-1-naphthoic acid8-Tetrahydronaphthalene-1-carboxylic acid5,6,7,8-Tetrahydronaphthalene-1-carboxylicaci5,6,7,8-Tetrahydrophthalene-1-carboxylic acid

Palonosetron Impurity 28Oprea1_084710SCHEMBL7838691-Naphthalenecarboxylic acid, 5,6,7,8-tetrahydro-SCHEMBL29493191DTXSID90286336CS-D0710AC-776

Database identifiers

CAS: 4242-18-6
PubChem CID: 239604
DTXSID: DTXSID90286336
Nikkaji: J112.667I

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 200

Physicochemical properties

Melting point: 150 to · 150.0 to 154.0 °C
Boiling point: 336.8 · 336.8±31.0 °C(Predicted)
Density: 1.184 · 1.184±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 4.26 · 4.26±0.20(Predicted)
color: White
InChI: InChI=1S/C11H12O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h3,5,7H,1-2,4,6H2,(H,12,13)
InChIKey: GCFQXKYHWFWGSB-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=C2C(CCCC2)=CC=C1
CAS DataBase Reference: 4242 · 4242-18-6(CAS DataBase Reference)
UNSPSC Code: 12352106 · 12352106
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
WGK Germany: 3 · WGK 3
HS Code: 2916399090 · 2916399090
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety data

wgk: WGK 3
hs_code: 2916399090
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications

UsesAn intermediate used for the preparation of the therapeutically useful antiemetic agent Palonosetron (P165805). hydrochloride.

Uses5,6,7,8-Tetrahydronaphthalene-1-carboxylic acid is an intermediate used for the preparation of the therapeutically useful antiemetic agent Palonosetron (P165805).