Quinuclidine, 3-amino-, dihydrochloride

HCID 197853CAS 6530-09-2

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Basic information

Standard SMILES: Cl.Cl.NC1CN2CCC1CC2
InChIKey: STZHBULOYDCZET-UHFFFAOYSA-N
Molecular formula: C7H16Cl2N2
Average molar mass: 199.12 g/mol
Monoisotopic mass: 198.0690539

Names & identifiers

Preferred name: Quinuclidine, 3-amino-, dihydrochloride
IUPAC: 1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
English name: 3-Aminoquinuclidine dihydrochloride
Molecular formula: C7H16Cl2N2
Molecular weight: 199.12

Names & synonyms

Quinuclidine, 3-amino-, dihydrochlorideRefChem:10979383-Aminoquinuclidine 2HCl1-Aza-bicyclo[2.2.2]oct-3-ylamine dihydrochloridequinuclidin-3-amine dihydrochloridequinuclidin-3-amine;dihydrochlorideMFCD001373951-azabicyclo[2.2.2]octan-3-amine dihydrochloride3-Amino-1-azabicyclo[2.2.2]octane Dihydrochloride3aminoquinuclidine dihydrochloride(S)-(-)-3-Aminoquinuclidine dihydrochloride1-Azabicyclo[2.2.2]octan-3-amine, dihydrochloride

Show more names

3-Ami1-Azabicyclo[TIMTEC-BB SBB000378LABOTEST-BB LT000125853-Aminoquinuclidine2HCl3-Aminoquiuclidine diHCl3-Aminoquinuclidine DiHClquinuclidin-3-amine hydrochloride

(1s,4s)-quinuclidin-3-amine dihydrochloride1-Azabicyclo(2.2.2)octan-3-amine, dihydrochloridequinuclidine-3-ylamine, chloride, chlorideEINECS 229-424-6NSC 93906(3S)-QUINUCLIDIN-3-AMINE DIHYDROCHLORIDE(S)-(-)-3-Amino-1-azabicyclo[2.2.2]octane DihydrochlorideSCHEMBL222752

Database identifiers

CAS: 6530-09-2
PubChem CID: 197853
DTXSID: DTXSID401367572

Properties

Computed structural properties

Topological polar surface area: 29.3 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 105

Physicochemical properties

Melting point: 321 · 321-323 °C (dec.)(lit.)
storage temp.: Inert atmosphere,Room Temperature
solubility: Methanol, Water
form: Powder
color: White to almost white
optical activity: -6.1 ° · -6.1° (C=0.98 g/100ml,H2O)
InChI: 1S/C7H14N2.2ClH/c8-7-5-9-3-1-6(7)2-4-9;;/h6-7H,1-5,8H2;2*1H
InChIKey: STZHBULOYDCZET-UHFFFAOYSA-N
SMILES: Cl.Cl.NC1CN2CCC1CC2
CAS DataBase Reference: 6530 · 6530-09-2(CAS DataBase Reference)
NIST Chemistry Reference: 3 · Quinuclidine, 3-amino-, dihydrochloride, hydrate(6530-09-2)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P501
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xn,Xi
Risk Statements: 36 · 36/37/38-22
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
RTECS: 4590000 · VD4590000
Hazard Note: Irritant
HS Code: 29333990 · 29333990
Storage Class: 11 · 11 - Combustible Solids
REACH Registrations: Active

Safety & regulation

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
rtecs: VD4590000
hs_code: 29333990
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 22-24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H302+H312+H332
REACH Registrations: Active
Precautionary statements: P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P501