CAS 114086-14-5 2-Benzyl-2,5-diazabicyclo[2.2.1]heptane (HCID 562932)

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Basic information

CAS: 114086-14-5
Standard SMILES: c1ccc(CN2CC3CC2CN3)cc1
InChIKey: JPRFUVVWNBBEDI-UHFFFAOYSA-N
Molecular formula: C12H16N2
Average molar mass: 188.27 g/mol
Monoisotopic mass: 188.13134852

Names & identifiers

Preferred name: 2-Benzyl-2,5-diazabicyclo[2.2.1]heptane
IUPAC: 2-benzyl-2,5-diazabicyclo[2.2.1]heptane
English name: 2-Benzyl-2,5-diaza-bicyclo[2,2,1]heptane
Molecular formula: C12H16N2
Molecular weight: 188.27

Names & synonyms

2-Benzyl-2,5-diazabicyclo[2.2.1]heptane114086-14-52-Benzyl-2,5-diaza-bicyclo[2,2,1]heptane1217977-97-3(1S,4S)-N-Benzyl-2,5-diazabicyclo[2.2.1]heptaneSCHEMBL643358SCHEMBL5730240DTXSID60340252AKOS023412277SB12013SB12015SB32616

Show more names

2-BENZYL-2,5-DIAZABICYCLO[2,2,1]HEPTANE,98%(1R)-2-benzyl-2,5-diazabicyclo [2.2.1]heptane2-(phenylmethyl)-2,5-diazabicyclo[2.2.1]heptane2,5-Diazabicyclo[2.2.1]heptane, 2-(phenylmethyl)-2,5-Diazabicyclo[2.2.1]heptane,2-(phenylmethyl)-(9CI)

(1R,4R)-2-Benzyl-2,5-diazabicyclo-[2.2.1]heptane dihydrochloride2-benzyl-2.5-diazabicyclo(2.2.1)heptaneDB-0411972-benzyl-2,5-diazabicyclo [2.2.1]heptaneCS-00476562-Benzyl-2,5-diazabicyclo[2.2.1]heptane #D72908EN300-118264

Database identifiers

CAS: 114086-14-5
PubChem CID: 562932
DTXSID: DTXSID60340252
EC Number: 674-131-2

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 15.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 198

Physicochemical properties

Boiling point: 291 · 291.0±20.0 °C(Predicted)
Density: 1.103 · 1.103±0.06 g/cm3(Predicted)
pka: 10.02 · 10.02±0.20(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312-H315-H319-H227
Precautionary statements: 501 · P501-P270-P210-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P403+P235

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302+H312-H315-H319-H227
Precautionary statements: P501-P270-P210-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P403+P235