CAS 33084-49-0|CAS 5819-40-9|4-bromo-3-methyl-1,2-oxazol-5-amine|4-bromo-3-methylisoxazol-5-amine|4-bromo-3-methyl-1,2-oxazol-5-amine|5-Amino-4-bromo-3-methylisoxazole|4-Bromo-3-methylisoxazol-5-ami...

Molecular Formula

C₄H₅BrN₂O

Molecular Mass

176.9993

Exact Mass

175.95852479

InChI

InChI=1S/C4H5BrN2O/c1-2-3(5)4(6)8-7-2/h6H2,1H3

InChIKey

XCYKKCVEVOZFIL-UHFFFAOYSA-N

Canonic Smiles

Cc1noc(c1Br)N

Isomeric Smiles

c1(c(onc1C)N)Br

JChem

Acid pKa

14.554213

H Acceptors

H Donor

LogD (pH = 5.5)

0.4980825

LogD (pH = 7.4)

0.49827656

Log P

0.49827906

Molar Refractivity

33.668

Polarizability

12.358127

Polar Surface Area

52.05

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

10487519

IUPAC name

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

Synonyms

4-bromo-3-methylisoxazol-5-amine5-Amino-4-bromo-3-methylisoxazole4-Bromo-3-methylisoxazol-5-amine4-bromo-3-methyl-5-isoxazolamine5-AMino-4-broMo-3-Methylisoxazole

IUPAC Traditional name

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

MDL Number

MFCD09038913

PubChem CID

10487519

PubChem SID

162101951

Product Information

Purity

95+%

97%

95%

Empirical Formula (Hill Notation)

C4H5BrN2O

Physical Property

Partition Coefficient

1.211

Melting Point

66-71 °C

67 - 69°C

Hydrophobicity(logP)

0.756

Safety Information

Risk Statements

22-36/37/38

GHS Hazard statements

H302-H315-H319-H335

MSDS Link

Download link

Harmful (Xn)

Warning

P261-P305+P351+P338

2-8°C

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

No Data Available

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No Data Available

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Sigma Aldrich

722324

Packaging
1 g in glass bottle

No Data Available

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Academic Data

PubChem

10487519

IUPAC name

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

Synonyms

4-bromo-3-methylisoxazol-5-amine5-Amino-4-bromo-3-methylisoxazole4-Bromo-3-methylisoxazol-5-amine4-bromo-3-methyl-5-isoxazolamine5-AMino-4-broMo-3-Methylisoxazole

IUPAC Traditional name

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

MDL Number

PubChem CID

PubChem SID

722324

Packaging
1 g in glass bottle

No Data Available

Click here to submit data

Product Information

Purity

95+%

97%

95%

Empirical Formula (Hill Notation)

C4H5BrN2O

Physical Property

Partition Coefficient

1.211

Melting Point

66-71 °C

67 - 69°C

Hydrophobicity(logP)

0.756

Safety Information

Risk Statements

22-36/37/38

GHS Hazard statements

H302-H315-H319-H335

MSDS Link

Download link

Harmful (Xn)

Warning

P261-P305+P351+P338

2-8°C

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Molecule

ID:117203