(1S,4S)-2-Methyl-2,5-diazabicyclo[2.2.1]heptane

HCID 11029795

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Basic information

CAS: 134679-22-4
Standard SMILES: CN1C[C@@H]2C[C@H]1CN2
InChIKey: YFDRYBUJCGOYCQ-WDSKDSINSA-N
Molecular formula: C6H12N2
Average molar mass: 112.17 g/mol
Monoisotopic mass: 112.10004838

Names & identifiers

Preferred name: (1S,4S)-2-Methyl-2,5-diazabicyclo[2.2.1]heptane
IUPAC: (1S,4S)-2-methyl-2,5-diazabicyclo[2.2.1]heptane
English name: (1S,4S)-5-Methyl-2,5-diazabicyclo[2.2.1]heptane
Molecular formula: C6H12N2
Molecular weight: 112.17

Names & synonyms

(1S,4S)-2-Methyl-2,5-diazabicyclo[2.2.1]heptane134679-22-4DTXSID70452416(1S,4S)-2-Methyl-2,5-diazabicyclo(2.2.1)heptaneRefChem:205260DTXCID60403235853-792-2(1S,4S)-5-METHYL-2,5-DIAZABICYCLO[2.2.1]HEPTANEMFCD11519126(1S,4S)-2-methyl-2,5-diaza-bicyclo[2.2.1]heptaneSCHEMBL271944SCHEMBL1394096

Show more names

SCHEMBL271643032,5-Diazabicyclo[2.2.1]heptane, 2-methyl-, (1S,4S)-YFDRYBUJCGOYCQ-WDSKDSINSA-NAKOS016843535CS-0054608EN300-7279122(S,S)-2-methyl-2,5-diazabicyclo[2.2.1]heptaneF235109

Database identifiers

CAS: 134679-22-4
PubChem CID: 11029795
DTXSID: DTXSID70452416
EC Number: 853-792-2
Nikkaji: J293.196F

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 15.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 103

Physicochemical properties

Boiling point: 159.6 · 159.6±8.0 °C(Predicted)
Density: 0.998 · 0.998±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 10.48 · 10.48±0.20(Predicted)
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314-H227
Precautionary statements: 210 · P210-P280-P370+P378-P403+P235-P501-P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H227 (100%): Combustible liquid [Warning Flammable liquids]

P210, P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P403, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 4 (100%)

Safety data

Signal word: Danger
Symbol(GHS): GHS05
Hazard statements: H314-H227
Precautionary statements: P210-P280-P370+P378-P403+P235-P501-P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501