Basic information
- CAS
6530-09-2- Standard SMILES
Cl.NC1CN2CCC1CC2- InChIKey
KHAKFKRESWHJHB-UHFFFAOYSA-N- Molecular formula
- C7H15ClN2
- Average molar mass
- 162.66 g/mol
- Monoisotopic mass
- 162.0923762
Names & identifiers
- Preferred name
- 1-Azabicyclo(2.2.2)octan-3-amine, hydrochloride (1:2)
- IUPAC
- 1-azabicyclo[2.2.2]octan-3-amine;hydrochloride
- English name
- 3-Aminoquinuclidine dihydrochloride
- Molecular formula
- C7H16Cl2N2
- Molecular weight
- 199.12
Names & synonyms
RefChem:4294861-Azabicyclo(2.2.2)octan-3-amine, hydrochloride (1:2)229-424-63-Aminoquinuclidine dihydrochloride6530-09-23-aminoquinuclidine monohydrochlorideQuinuclidine, dihydrochloride1-azabicyclo[2.2.2]octan-3-amine;hydrochlorideSCHEMBL3486341-azoniabicyclo[2.2.2]octan-3-ylazanium;dichloride3-aminoquinuclidine hydrochloridequinuclidin-3-amine hydrochloride
Show more names
QUINUCLIDIN-3-AMINE DIHYDROCHLORIDE3-AmiNSC 939061-Azabicyclo[TIMTEC-BB SBB000378LABOTEST-BB LT000125853-Aminoquinuclidine2HCl3-Aminoquiuclidine diHCl3-Aminoquinuclidine DiHCl
quinuclidin-3-amine;hydrochlorideKHAKFKRESWHJHB-UHFFFAOYSA-NNSC93906NSC-93906AKOS030698830SB17548SB45315WLN: T66 A B CNTJ AZ &GH &GH
Database identifiers
- CAS
Properties
Computed structural properties
- Topological polar surface area
- 29.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 10
- 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
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 14.3% (1 of 7) of reports.
Warning
H302 (85.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 7 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
REACH registered substance: 3-aminoquinuclidine dihydrochloride (EC: 229-424-6)
1-Azabicyclo2.2.2octan-3-amine, dihydrochloride: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (85.7%)
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
Chemistry & industry
Applications
UsesAn intermediate in the preparation of Azasetron.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
5 records
Compound notes
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