CAS 88277-83-2 1,4-Dioxan-2-ylmethanamine (HCID 3748064)

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Basic information

CAS: 88277-83-2
Standard SMILES: NCC1COCCO1
InChIKey: PREOONMJIVUPMI-UHFFFAOYSA-N
Molecular formula: C5H11NO2
Average molar mass: 117.15 g/mol
Monoisotopic mass: 117.07897859

Names & identifiers

Preferred name: 1,4-Dioxan-2-ylmethanamine
IUPAC: 1,4-dioxan-2-ylmethanamine
English name: C-[1,4]Dioxan-2-yl-methylamine
Molecular formula: C5H11NO2
Molecular weight: 117.15

Names & synonyms

88277-83-21,4-dioxan-2-ylmethanamine1,4-Dioxane-2-methanamineDTXSID50395877RefChem:416901DTXCID80346736814-792-8(1,4-Dioxan-2-yl)methanamineC-[1,4]Dioxan-2-yl-methylamineMFCD01994527(1,4-dioxan-2-ylmethyl)amine1,4-dioxan-2-ylmethylamine

Show more names

C-[1,4]Dioan-2-yl-methylamine(1,4-dioxan-2-yl)methanamine HCl(1,4-dioxan-2-ylmethyl)amine(SALTDATA: FREE)

2-(Aminomethyl)-1,4-dioxane1-(1,4-dioxan-2-yl)methanamine[1,4]Dioxan-2-yl-methylamineaminomethyl-1,4-dioxanechembrdg-bb 4101741Oprea1_374031Oprea1_833546SCHEMBL455134

Database identifiers

CAS: 88277-83-2
PubChem CID: 3748064
DTXSID: DTXSID50395877
EC Number: 814-792-8

Properties

Computed structural properties

XLogP: -1.2
Topological polar surface area: 44.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 8
Formal charge: 0
Complexity: 67.4

Physicochemical properties

Boiling point: 84 °C · 84 °C(Press: 18 Torr)
Density: 1.0798 g/cm3 · 1.0798 g/cm3
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: 9.21 · 9.21±0.29(Predicted)
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 227 · H227-H314
Precautionary statements: 280 · P280-P305+P351+P338-P310
Hazard Codes: Xi
Risk Statements: 41 · 41
Safety Statements: 26 · 26-39
HazardClass: IRRITANT
HS Code: 2909200090 · 2909200090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

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

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2909200090
risk_code: 41
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: Xi
safety_code: 26-39
hazard_class: IRRITANT
Hazard statements: H227-H314
Precautionary statements: P280-P305+P351+P338-P310

Chemistry & industry

Applications

Uses1,4-Dioxan-2-ylmethanamine (cas# 88277-83-2) is a useful research chemical. It is used in the preparation of dioxopiperazine derivatives and pharmaceutical application as factor XIa inhibitor.