1-Methylisonipecotic acid hydrochloride

C7H14ClNO2CAS 71985-80-3179.64 g/mol

Open in Covalent MOL file
NOOHHCl
Carboxylic acidTertiary amine

Properties

Molecular formula
C7H14ClNO2
Molar mass
179.64 g/mol
Exact mass
179.0713 Da
Melting point
231–232 °C
logP
0.83Crippen estimate
Polar surface area
40.5 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
71985-80-3
SMILES
CN1CCC(C(=O)O)CC1.Cl
InChIKey
NLUDEWJJEMHIIL-UHFFFAOYSA-N
InChI
InChI=1S/C7H13NO2.ClH/c1-8-4-2-6(3-5-8)7(9)10;/h6H,2-5H2,1H3,(H,9,10);1H

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

Names and synonyms

6 names
  • 4-Piperidinecarboxylic acid, 1-methyl-, hydrochloride (1:1)
  • 4-Piperidinecarboxylic acid, 1-methyl-, hydrochloride
  • Isonipecotic acid, 1-methyl-, hydrochloride
  • 1-Methylpiperidine-4-carboxylic acid hydrochloride
  • 4-Carboxy-1-methylpiperidinium chloride
  • N-Methylpiperidine-4-carboxylic acid hydrochloride

Work with 1-Methylisonipecotic 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.

1-Methyl-piperidine-4-carboxylic acid68947-43-3Free base

Similar compounds

1-Methylpiperidine-3-carboxylic acid5657-70-556 % similar Isonipecotic acid hydrochloride5984-56-553 % similar 1-Acetylpiperidine-4-carboxylic acid25503-90-653 % similar 1,4-Cyclohexanedicarboxylic acid1076-97-752 % similar Cyclopropanecarboxylic acid1759-53-152 % similar 1,4-Cyclohexanedicarboxylic acid619-81-852 % similar trans-1,4-Cyclohexanedicarboxylic acid619-82-952 % similar 1-Formylisonipecotic acid84163-42-850 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

H-D-Pro-oet hcl131477-20-8 (S)-3-Methyl piperidine carboxylate hydrochloride164323-84-6 1-Methylpiperidine-3-carboxylic acid hydrochloride19999-64-5 2-Methyl-L-proline methyl ester hydrochloride220060-08-2 1-Methylpiperidine-2-carboxylic acid hydrochloride25271-35-6 trans-4-Amino-cyclohexane carboxylic acid hydrochloride27960-59-4 Stachydrine chloride4136-37-2 1,4-Dioxa-8-azaspiro(4.5)decane hydrochloride42899-11-6

Elsewhere

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