Isonipecotic acid hydrochloride

C₆H₁₂ClNO₂CAS 5984-56-5165.62 g/mol

Open in Covalent MOL file

Carboxylic acid Secondary amine

Properties

Molecular formula: C₆H₁₂ClNO₂
Molar mass: 165.62 g/mol
Exact mass: 165.0557 Da
Melting point: 293 °C (decomposes)
logP: 0.49Crippen estimate
Polar surface area: 49.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1

Hazards

Danger

H315 Causes skin irritation33.3% of notifiers
H318 Causes serious eye damage66.7% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H335 May cause respiratory irritation33.3% of notifiers
H412 Harmful to aquatic life with long lasting effects66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

5984-56-5

SMILES

Cl.O=C(O)C1CCNCC1

InChIKey

NVUYWKBRSRPYMH-UHFFFAOYSA-N

InChI

InChI=1S/C6H11NO2.ClH/c8-6(9)5-1-3-7-4-2-5;/h5,7H,1-4H2,(H,8,9);1H

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names

4-Piperidinecarboxylic acid, hydrochloride (1:1)
Isonipecotic acid, hydrochloride
4-Piperidinecarboxylic acid, hydrochloride

Work with Isonipecotic acid hydrochloride

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.

Isonipecotic acid498-94-2Free base

Similar compounds

3-Pyrrolidinecarboxylic acid59378-87-967 % similar (S)-Pyrrolidine-3-carboxylic acid72580-53-167 % similar (3R)-3-Pyrrolidinecarboxylic acid72580-54-267 % similar 1,4-Cyclohexanedicarboxylic acid1076-97-758 % similar Cyclopropanecarboxylic acid1759-53-158 % similar 1,4-Cyclohexanedicarboxylic acid619-81-858 % similar trans-1,4-Cyclohexanedicarboxylic acid619-82-958 % similar trans-4-Amino-cyclohexane carboxylic acid hydrochloride27960-59-457 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

(1S,2R)-(+)-2-Amino-1-cyclopentanecarboxylic acid hydrochloride128052-92-6 cis-2-Amino-1-cyclopentanecarboxylic acid hydrochloride128110-37-2 (S)-2-Methylpyrrolidine-2-carboxylic acid (hydrochloride)1508261-86-6 Methyl 3-pyrrolidinecarboxylate hcl198959-37-4 Methyl prolinate hydrochloride2133-40-6 Aminoethyl methacrylate hydrochloride2420-94-2 (R)-Proline methyl ester hydrochloride65365-28-8 H-Dl-pro-ome hcl79397-50-5

Elsewhere

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