(8aR)-Octahydropyrrolo(1,2-a)pyrazine

HCID 7004239

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Basic information

CAS: 96193-27-0
Standard SMILES: C1C[C@@H]2CNCCN2C1
InChIKey: FTTATHOUSOIFOQ-SSDOTTSWSA-N
Molecular formula: C7H14N2
Average molar mass: 126.2 g/mol
Monoisotopic mass: 126.11569845

Overview

See also: (6R)-1,4-Diazabicyclo[4.3.0]nonane (annotation moved to).

Names & identifiers

Preferred name: (8aR)-Octahydropyrrolo(1,2-a)pyrazine
IUPAC: (8aR)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine
English name: Pyrrolo[1,2-a]pyrazine, octahydro-, (8aR)- (9CI)
Molecular formula: C7H14N2
Molecular weight: 126.2

Names & synonyms

(8aR)-octahydropyrrolo[1,2-a]pyrazineDTXSID70426475(8aR)-Octahydropyrrolo(1,2-a)pyrazineRefChem:1050738DTXCID4037730996193-27-0(R)-1,4-Diazabicyclo[4.3.0]nonane(R)-octahydropyrrolo[1,2-a]pyrazine(R)-Octahydro-pyrrolo[1,2-a]pyrazine(8aR)-octahydropyrrolo[1,2-a]piperazine(8aR)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazineMFCD09752820

Show more names

(R)-1,4-DiazabicycL(R)-1,4-Diazabicyclo4.3.0none(R)-1,4-Diazobicyclo[4.3.0]nonanebis(5-methylbenzenesulfonic acid)(6R)-1,4-Diazabicyclo[4.3.0]nonane(R)-1,4-Diazabicyclo[4.3.0]nonane,97%

AKOS005263876AKOS015995206PS-3854EN300-785397Pyrrolo[1,2-a]pyrazine, octahydro-, (R)-SY009010SCHEMBL336731SCHEMBL1831788

Database identifiers

CAS: 96193-27-0
PubChem CID: 7004239
DTXSID: DTXSID70426475

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 15.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 103

Physicochemical properties

Boiling point: 65 · 65-69℃/3mm
Density: 1.03 · 1.03±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: 9.98 · 9.98±0.20(Predicted)
form: liquid
color: Clear, colourless
Water Solubility: Slightly soluble in water.
InChI: InChI=1S/C7H14N2/c1-2-7-6-8-3-5-9(7)4-1/h7-8H,1-6H2/t7-/m1/s1
InChIKey: FTTATHOUSOIFOQ-SSDOTTSWSA-N
SMILES: [C@]12([H])CCCN1CCNC2
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314-H318
Precautionary statements: 260 h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a · P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a
Hazard Codes: Xi
HazardClass: 8 · 8
HS Code: 2934999090 · 2934999090

Safety & regulation

Safety data

hs_code: 2934999090
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: Xi
hazard_class: 8
Hazard statements: H314-H318
Precautionary statements: P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a