(3-Methylisoxazol-5-yl)methanamine

HCID 16481072CAS 154016-55-4

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1cc(CN)on1
InChIKey: JKVMPILAJBLISV-UHFFFAOYSA-N
Molecular formula: C5H8N2O
Average molar mass: 112.13 g/mol
Monoisotopic mass: 112.06366288

Names & identifiers

Preferred name: (3-Methylisoxazol-5-yl)methanamine
IUPAC: (3-methyl-1,2-oxazol-5-yl)methanamine
English name: Benzyl-(3-methyl-isoxazol-5-ylmethyl)-amine
Molecular formula: C5H8N2O
Molecular weight: 112.13

Names & synonyms

(3-METHYLISOXAZOL-5-YL)METHANAMINERefChem:400431808-816-6154016-55-41-(3-METHYLISOXAZOL-5-YL)METHANAMINE(3-Methylisoxazol-5-yl)methylamine(3-methylisoxazol-5-ylmethyl)amine(3-methyl-1,2-oxazol-5-yl)methanamine5-Aminomethyl-3-methylisoxazoleMFCD067388585-ISOXAZOLEMETHANAMINE, 3-METHYL-C-(3-METHYL-ISOXAZOL-5-YL)-METHYLAMINE

Show more names

Compound Fr137761-(3-Methyl-5-isoxazolyl)methanamine5-(Aminomethyl)-3-methylisoxazole 97%

[(3-methylisoxazol-5-yl)methyl]amineSCHEMBL65836DTXSID70586129VCA18389STK256663SB33861(3-METHYL-5-ISOXAZOLYL)METHANAMINE1-(3-methyl-1,2-oxazol-5-yl)methanamine

Database identifiers

CAS: 154016-55-4
PubChem CID: 16481072
DTXSID: DTXSID70586129
ChEMBL: CHEMBL4577121
EC Number: 808-816-6

Properties

Computed structural properties

XLogP: -0.3
Topological polar surface area: 52.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 8
Formal charge: 0
Complexity: 76.8

Physicochemical properties

Boiling point: 92 · 92-93 °C(Press: 3 Torr)
Density: 0.979 g/cm3 · 0.9790 g/cm3
storage temp.: -20 °C · Storage temp. -20°C
pka: 7.95 · 7.95±0.29(Predicted)
form: solid
Appearance: Colorless to light yellow Liquid
InChI: 1S/C5H8N2O/c1-4-2-5(3-6)8-7-4/h2H,3,6H2,1H3
InChIKey: JKVMPILAJBLISV-UHFFFAOYSA-N
SMILES: NCC1=CC(C)=NO1
UNSPSC Code: 12352116 · 12352116
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301
Precautionary statements: 301 · P301+P310
Hazard Codes: Xi,T
Risk Statements: 25 · 25
Safety Statements: 45 · 45
RIDADR: 2811 · UN 2811 6.1 / PGIII
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 2934999090 · 2934999090
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 Oral · Acute Tox. 3 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Safety data

wgk: 3
ridadr: UN 2811 6.1 / PGIII
hs_code: 2934999090
risk_code: 25
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: Xi,T
safety_code: 45
hazard_class: IRRITANT
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H301
Hazard Classifications: Acute Tox. 3 Oral
Precautionary statements: P301+P310