Carbetapentane citrate

C₂₆H₃₉NO₁₀CAS 23142-01-0525.60 g/mol

Open in Covalent MOL file

Alcohol Carboxylic acid Ester Ether Tertiary amine

Properties

Molecular formula: C₂₆H₃₉NO₁₀
Molar mass: 525.60 g/mol
Exact mass: 525.2574 Da
Melting point: 93 °C
logP: 2.15Crippen estimate
Polar surface area: 170.9 Å²
H-bond donors / acceptors: 4 / 8
Rotatable bonds: 15

Hazards

Warning

H302 Harmful if swallowed53.2% of notifiers
H312 Harmful in contact with skin50.6% of notifiers
H315 Causes skin irritation51.9% of notifiers
H319 Causes serious eye irritation51.9% of notifiers
H332 Harmful if inhaled50.6% of notifiers
H335 May cause respiratory irritation51.9% of notifiers

Aggregated from 77 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

23142-01-0

SMILES

CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O

InChIKey

AKJDEXBCRLOVTH-UHFFFAOYSA-N

InChI

InChI=1S/C20H31NO3.C6H8O7/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

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Names and synonyms

16 names · show all

Cyclopentanecarboxylic acid, 1-phenyl-, 2-[2-(diethylamino)ethoxy]ethyl ester, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)
Cyclopentanecarboxylic acid, 1-phenyl-, 2-[2-(diethylamino)ethoxy]ethyl ester citrate (1:1)
Toclase
Sedotussin
Pentoxyverine citrate
Tosnore
Calnathal
Antees
Tuclase
Fustpentane
Pencal
Carbetane
Germapect
Cossym
UCB 2543
2-(2-(Diethylamino)ethoxy)ethyl 1-phenylcyclopentanecarboxylate 2-hydroxypropane-1,2,3-tricarboxylate

Work with Carbetapentane citrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

2-Hydroxy-1,2,3-propanetricarboxylic acid hydrate (1:1)5949-29-1Hydrate Citric acid77-92-9Free acid Carbetapentane77-23-6Free base Trisodium citrate68-04-2Salt Potassium citrate866-84-2Salt Calcium citrate813-94-5Salt Ammonium ferric citrate1185-57-5Salt Disodium citrate144-33-2Salt Monosodium citrate18996-35-5Salt Piperazine citrate144-29-6Salt Triammonium citrate3458-72-8Salt Aluminium citrate31142-56-0Salt

Similar compounds

Benactyzine hydrochloride57-37-447 % similar 1-Phenylcyclopentanecarboxylic acid77-55-439 % similar 1-Phenylcyclohexanecarboxylic acid1135-67-738 % similar Diphenoxylate915-30-037 % similar Oxybutynin5633-20-536 % similar Oxybutynin hydrochloride1508-65-235 % similar 2-Ethyl-2-phenylbutyric acid5465-28-134 % similar 1-Phenylcyclopropanecarboxylic acid6120-95-233 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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