CAS 26215-14-5|CAS 105202-20-8|7-Amino-2H-1,4-benzoxazin-3(4H)-one|7-amino-2,4-dihydro-1,4-benzoxazin-3-one|7-amino-3,4-dihydro-2H-1,4-benzoxazin-3-one|7-Amino-3,4-dihydro-3-oxo-2H-1,4-benzoxazine|7...

Molecular Formula

C₈H₈N₂O₂

Molecular Mass

164.16132

Exact Mass

164.05857751

InChI

InChI=1S/C8H8N2O2/c9-5-1-2-6-7(3-5)12-4-8(11)10-6/h1-3H,4,9H2,(H,10,11)

InChIKey

RUZXDTHZHJTTRO-UHFFFAOYSA-N

Canonic Smiles

O=C1COc2c(N1)ccc(c2)N

Isomeric Smiles

N1c2c(OCC1=O)cc(N)cc2

JChem

Acid pKa

12.346507

H Acceptors

H Donor

LogD (pH = 5.5)

-0.07875434

LogD (pH = 7.4)

-0.074372895

Log P

-0.07431202

Molar Refractivity

45.5255

Polarizability

16.323324

Polar Surface Area

64.35

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

2764182

IUPAC name

7-amino-3,4-dihydro-2H-1,4-benzoxazin-3-one

IUPAC Traditional name

7-amino-2,4-dihydro-1,4-benzoxazin-3-one

Synonyms

7-Amino-2H-1,4-benzoxazin-3(4H)-one7-Amino-3,4-dihydro-3-oxo-2H-1,4-benzoxazine7-amino-2H-benzo[b][1,4]oxazin-3(4H)-one7-氨基-2H-1,4-苯并恶嗪-3(4H)-酮7-AMino-2H-1,4-benzoxazin-3[4H]one7-Amino-2H-1,4-benzoxazin-3(4H)-one

PubChem SID

160981377

MDL Number

MFCD03425794

Safety Information

MSDS Link

Download link

Storage Warning

IRRITANT

Irritant

TSCA Listed

false

否

Safety Statements

26-37

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

H315-H319-H335

P261-P305+P351+P338-P302+P352-P321-P405-P501A

Irritant (Xi)

36/37/38

Physical Property

215 - 218 °C

217 - 219°C

220-222°C

-0.295

Product Information

>95%

95%

97%

No Data Available

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Academic Data

PubChem

2764182

IUPAC name

7-amino-3,4-dihydro-2H-1,4-benzoxazin-3-one

IUPAC Traditional name

7-amino-2,4-dihydro-1,4-benzoxazin-3-one

Synonyms

PubChem SID

160981377

MDL Number

MFCD03425794

No Data Available

Click here to submit data

Safety Information

MSDS Link

Download link

Storage Warning

IRRITANT

Irritant

TSCA Listed

false

否

Safety Statements

26-37

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

H315-H319-H335

P261-P305+P351+P338-P302+P352-P321-P405-P501A

Irritant (Xi)

36/37/38

Physical Property

215 - 218 °C

217 - 219°C

220-222°C

-0.295

Product Information

>95%

95%

97%

Molecule

ID:18070