4-Bromo-5-methyl-1,2-oxazol-3-amine

HCID 2774464

Notes Reactions

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Basic information

CAS: 5819-40-9
Standard SMILES: Cc1onc(N)c1Br
InChIKey: JEZOZNWEHSNXPQ-UHFFFAOYSA-N
Molecular formula: C4H5BrN2O
Average molar mass: 177 g/mol
Monoisotopic mass: 175.95852488

Names & identifiers

Preferred name: 4-Bromo-5-methyl-1,2-oxazol-3-amine
IUPAC: 4-bromo-5-methyl-1,2-oxazol-3-amine
English name: 3-Amino-4-bromo-5-methylisoxazole
Molecular formula: C4H5BrN2O
Molecular weight: 177

Names & synonyms

4-bromo-5-methyl-1,2-oxazol-3-amineRefChem:520180673-060-45819-40-94-bromo-5-methylisoxazol-3-amine3-Amino-4-bromo-5-methylisoxazoleMFCD000525534-bromo-5-methylisoxazole-3-ylamine3-Isoxazolamine, 4-bromo-5-methyl-4-bromo-5-methyl-isoxazol-3-amineSCHEMBL580730DTXSID80379044

Show more names

BUTTPARK 33\04-30TIMTEC-BB SBB0055104-bromo-5-methyl-3-isoxazolamine4-broMo-3-Methyl-1,2-oxazol-5-aMine3-Amino-4-bromo-5-methylisoxazole,97%

JEZOZNWEHSNXPQ-UHFFFAOYSA-NFAA81940SBB0055104-bromo-5-methyl-isoxazol-3-ylamineAKOS000178732CS-W000691FS-1468BP-10285

Database identifiers

CAS: 5819-40-9
PubChem CID: 2774464
DTXSID: DTXSID80379044
EC Number: 673-060-4

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 52.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 90.1

Physicochemical properties

Melting point: 73 · 73-75°C
Boiling point: 277.6 · 277.6±35.0 °C(Predicted)
Density: 1.766 · 1.766±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 0.34 · 0.34±0.10(Predicted)
Appearance: Light yellow to yellow Solid
InChI: InChI=1S/C4H5BrN2O/c1-2-3(5)4(6)7-8-2/h1H3,(H2,6,7)
InChIKey: JEZOZNWEHSNXPQ-UHFFFAOYSA-N
SMILES: O1C(C)=C(Br)C(N)=N1
CAS DataBase Reference: 5819 · 5819-40-9(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39-36
HS Code: 2934999090 · 2934999090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2934999090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39-36
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Suppliers39 total

上海康恩博医药科技有限公司17510465506 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

苏州合森医药科技有限公司17621975170; 17621975170 · [email protected]

Related reactions

39 records

New reaction record

HRID 126082As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 128719As reactantuspto-grants-1995_11

HRID 149307As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 152435As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 168337As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 227775As reactantuspto-grants-2009_07

HRID 234305As reactantuspto-grants-1997_01

HRID 315157As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

Compound notes

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