CAS 300-87-8 3,5-Dimethylisoxazole (HCID 9312)

Names & identifiers

Preferred name: 3,5-Dimethylisoxazole
IUPAC: 3,5-dimethyl-1,2-oxazole
English name: 3,5-Dimethylisoxazole
Molecular formula: C5H7NO
Molecular weight: 97.12

Names & synonyms

3,5-Dimethylisoxazole300-87-83,5-dimethyl-1,2-oxazoleISOXAZOLE, 3,5-DIMETHYL-JS7C0HP303NSC-40798DTXSID6059784U-21221RefChem:91607DTXCID6038114206-100-23,5-Dimethylisooxazole

Show more names

u212213,5-DISODimexazolDimexaxolAKOS BBS-000067053,5-dimethyl-isoxazol3,5-DIMETHOXYISOXAZOLE

MFCD00003156U 212213,5-Dwumetyloizoksazolu3,5-dimethyl-isoxazoleCHEMBL61459963,5-dimethylisoxazolIsoxazole,5-dimethyl-3,5-dimethylisoxazole-

Database identifiers

CAS: 300-87-8
PubChem CID: 9312
DTXSID: DTXSID6059784
ChEMBL: CHEMBL6145996
UNII: JS7C0HP303
EC Number: 206-100-2
Nikkaji: J47.753B

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 26 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 65.1

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: -14 ℃ · -14℃
Boiling point: 142 · 142-144 °C(lit.)
Density: 0.99 g/mL · 0.99 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.442(lit.)
Flash point: 88 °F · 88 °F
storage temp.: Inert atmosphere,Room Temperature
solubility: 50.9 g/l · 50.9g/l
pka: -1.35 · -1.35±0.28(Predicted)
form: clear liquid
Specific Gravity: 0.99 · 0.99
color: Colorless to Light yellow to Light orange
PH: 4.5 · 4.5 (10g/l, H2O, 20℃)
Water Solubility: insoluble
BRN: 106324 · 106324
InChI: 1S/C5H7NO/c1-4-3-5(2)7-6-4/h3H,1-2H3
InChIKey: FICAQKBMCKEFDI-UHFFFAOYSA-N
SMILES: Cc1cc(C)on1
LogP: 1.431 · 1.431 (est)
CAS DataBase Reference: 300 · 300-87-8(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 7 C0HP303 · JS7C0HP303
NIST Chemistry Reference: 3 · Isoxazole, 3,5-dimethyl-(300-87-8)
EPA Substance Registry System: 3 · Isoxazole, 3,5-dimethyl- (300-87-8)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02
Signal word: Warning
Hazard statements: 226 · H226
Precautionary statements: 210 · P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P370+P378-P403+P235-P501-P241-P280a-P501a
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn
Risk Statements: 10 · 10-20/21/22
Safety Statements: 16 · 16-36
RIDADR: 1993 · UN 1993 3/PG 3
WGK Germany: 3 · 3
RTECS: 2774200 · NY2774200
TSCA: TSCA listed
HazardClass: 3 · 3
PackingGroup: III
HS Code: 29349990 · 29349990
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 3 · Flam. Liq. 3
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 4 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 2 items

Chemical: Isoxazole, 3,5-dimethyl-

3,5-Dimethylisoxazole: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
rtecs: NY2774200
ridadr: UN 1993 3/PG 3
hs_code: 29349990
risk_code: 10-20/21/22
Signal word: Warning
Symbol(GHS): GHS02
hazard_code: Xn
safety_code: 16-36
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H226
Limited Quantities: 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Flam. Liq. 3
Precautionary statements: P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P370+P378-P403+P235-P501-P241-P280a-P501a

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationIsoxazole, 3,5-dimethyl-: ACTIVE

Applications

UsesThe optimization of 3,5-dimethylisoxazole derivatives to develop potent inhibitors of the BET (bromodomain and extra terminal domain) bromodomain family with good ligand efficiency. It has hypoglycemic activity.

Preparation methods

Preparation3,5-Dimethylisozole can be synthesized from acetylacetone and hydroxylamine hydrochloride in one step off ring.

Upstream & downstream products

Upstream raw materials

Downstream products

3,5-Dimethylisoxazole-4-boronic acid 3,5-Dimethyl-4-isoxazolecarbaldehyde 3,5-Dimethylisoxazol-4-yl isocyanate 3,5-Dimethyl-4-nitroisoxazole 3,5-Dimethylisoxazole-4-sulfonyl chloride 4-(Chloromethyl)-3,5-dimethylisoxazole 3,5-Dimethyl-isoxazol-4-ylamine hydrochloride Ethyl 3,5-dimethyl-1H-pyrrole-2-carboxylate 3,5-Dimethylisoxazole-4-carboxylic acid

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Related reactions

241 records

New reaction record

HRID 36945As reactantuspto-grants-1995_05

HRID 54421As reactantuspto-grants-1997_04

HRID 128755As reactantuspto-grants-1995_11

HRID 150643As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 159351As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 162760As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 203097As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 238737As reactantuspto-grants-2014_02

Compound notes

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Basic information