Stachydrine chloride

C₇H₁₄ClNO₂CAS 4136-37-2179.64 g/mol

Open in Covalent MOL file

Carboxylic acid Quaternary ammonium

Properties

Molecular formula: C₇H₁₄ClNO₂
Molar mass: 179.64 g/mol
Exact mass: 179.0713 Da
Melting point: 222 °C
logP: -0.60Crippen estimate
Polar surface area: 40.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1
Stereocentres: Sin SMILES atom order

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled16.7% of notifiers
H302 Harmful if swallowed33.3% of notifiers
H332 Harmful if inhaled50% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

Identifiers

CAS number

4136-37-2

SMILES

C[N+]1(C)CCC[C@H]1C(=O)[O-].Cl

InChIKey

DUNMULOWUUIQIL-RGMNGODLSA-N

InChI

InChI=1S/C7H13NO2.ClH/c1-8(2)5-3-4-6(8)7(9)10;/h6H,3-5H2,1-2H3;1H/t6-;/m0./s1

Weigh it out

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

Names and synonyms

6 names

Stachydrine, hydrochloride
Pyrrolidinium, 2-carboxy-1,1-dimethyl-, chloride (1:1), (2S)-
Pyrrolidinium, 2-carboxy-1,1-dimethyl-, chloride, (S)-
Stachydrine, chloride
Pyrrolidinium, 2-carboxy-1,1-dimethyl-, chloride, (2S)-
Cadabine hydrochloride

Work with Stachydrine chloride

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.

(-)-Stachydrine471-87-4Parent compound

Similar compounds

(3-Carboxypropyl)trimethylammonium chloride6249-56-536 % similar Vitamin U1115-84-036 % similar DL-Methionine methylsulfonium chloride3493-12-736 % similar Betaine chloride590-46-532 % similar Sodium valproate1069-66-531 % similar Manganese bis(2-ethylhexanoate)13434-24-730 % similar Calcium 2-ethylhexanoate136-51-630 % similar Cobalt octoate136-52-730 % 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 1,4-Dioxa-8-azaspiro(4.5)decane hydrochloride42899-11-6 Methyl 1-amino-1-cyclopentanecarboxylate hydrochloride60421-23-0

Elsewhere

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