chempirical

(S)-3-Aminoquinuclidine dihydrochloride

C7H16Cl2N2CAS 119904-90-4199.12 g/mol

Open in Covalent MOL file
HClHClNH2N
Primary amineTertiary amine

Properties

Molecular formula
C7H16Cl2N2
Molar mass
199.12 g/mol
Exact mass
198.0691 Da
Melting point
above 260 °C
logP
0.88Crippen estimate
Polar surface area
29.3 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
0
Stereocentres
Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number
119904-90-4
SMILES
Cl.Cl.N[C@@H]1CN2CCC1CC2
InChIKey
STZHBULOYDCZET-XCUBXKJBSA-N
InChI
InChI=1S/C7H14N2.2ClH/c8-7-5-9-3-1-6(7)2-4-9;;/h6-7H,1-5,8H2;2*1H/t7-;;/m1../s1

Weigh it out

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

Names and synonyms

8 names
  • 1-Azabicyclo[2.2.2]octan-3-amine, hydrochloride (1:2), (3S)-
  • 1-Azabicyclo[2.2.2]octan-3-amine, dihydrochloride, (S)-
  • 1-Azabicyclo[2.2.2]octan-3-amine, dihydrochloride, (3S)-
  • 3(S)-Aminoquinuclidine dihydrochloride
  • (S)-(-)-3-Aminoquinuclidine dihydrochloride
  • (3S)-3-Aminoquinuclidine dihydrochloride
  • (3S)-1-Azabicyclo[2.2.2]octan-3-amine dihydrochloride
  • (S)-Quinuclidin-3-amine dihydrochloride

Work with (S)-3-Aminoquinuclidine dihydrochloride

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.

(R)-(+)-3-Aminoquinuclidine dihydrochloride123536-14-1Enantiomer 1-Azabicyclo[2.2.2]oct-3-ylamine dihydrochloride6530-09-2Stereo not defined

Similar compounds

(R)-3-Quinuclidinol hydrochloride42437-96-750 % similar 3-Quinuclidinol hydrochloride6238-13-750 % similar (+-)-3-Quinuclidinol1619-34-739 % similar (R)-3-Quinuclidinol25333-42-039 % similar (S)-(+)-3-Quinuclidinol34583-34-139 % similar (S)-3-Amino-1-benzylpyrrolidine dihydrochloride131852-54-534 % similar 2(1H)-Aminohexahydrocyclopenta[c]pyrrole hydrochloride58108-05-733 % similar 1-Benzylpiperidin-4-amine dihydrochloride1205-72-732 % similar

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

Same formula

4-Methyl-4,7-diazaspiro[2.5]octane dihydrochloride1152111-72-2 1-Cyclopropylpiperazine dihydrochloride139256-79-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook