CAS 26494-55-3|(3-oxo-2H-1,4-benzoxazin-4-yl)acetic acid|4-(Carboxymethyl)-2H-1,4-benzoxazin-3(4H)-one|2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetic acid|2-(3-oxo-2H-benzo[b][1,4]oxazin-4(3H)-y...

Molecular Formula

C₁₀H₉NO₄

Molecular Mass

207.18276

Exact Mass

207.05315777

InChI

InChI=1S/C10H9NO4/c12-9-6-15-8-4-2-1-3-7(8)11(9)5-10(13)14/h1-4H,5-6H2,(H,13,14)

InChIKey

POGLODLVBYOXAO-UHFFFAOYSA-N

Canonic Smiles

OC(=O)CN1C(=O)COc2c1cccc2

Isomeric Smiles

N1(c2c(cccc2)OCC1=O)CC(=O)O

JChem

Acid pKa

3.5167148

H Acceptors

H Donor

LogD (pH = 5.5)

-1.8789362

LogD (pH = 7.4)

-3.2736628

Log P

0.09666332

Molar Refractivity

50.0256

Polarizability

19.444384

Polar Surface Area

66.84

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

2735705

IUPAC Traditional name

(3-oxo-2H-1,4-benzoxazin-4-yl)acetic acid

Synonyms

4-(Carboxymethyl)-2H-1,4-benzoxazin-3(4H)-one2-(3-oxo-2H-benzo[b][1,4]oxazin-4(3H)-yl)acetic acid2,3-二氢-3-羰基-4H-1,4-苯并恶嗪)-4-乙酸3-Oxo-2,3-dihydro-4H-1,4-benzoxazine-4-acetic acid2,3-Dihydro-3-oxo-4H-1,4-benzoxazine-4-acetic acid(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetic acid

IUPAC name

2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetic acid

MDL Number

MFCD00269587

CAS Number

26494-55-3

PubChem SID

162075977

Safety Information

Storage Warning

Irritant

GHS Hazard statements

H315-H319-H335

Risk Statements

36/37/38

Safety Statements

26-37-60

European Hazard Symbols

Irritant (Xi)

TSCA Listed

否

GHS Pictograms

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

GHS Precautionary statements

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

Physical Property

Hydrophobicity(logP)

0.963

Melting Point

229 - 231°C

Product Information

Purity

95%

98%

No Data Available

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Academic Data

PubChem

2735705

IUPAC Traditional name

(3-oxo-2H-1,4-benzoxazin-4-yl)acetic acid

Synonyms

IUPAC name

2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetic acid

MDL Number

MFCD00269587

CAS Number

26494-55-3

PubChem SID

162075977

Safety Information

Storage Warning

Irritant

GHS Hazard statements

H315-H319-H335

Risk Statements

36/37/38

Safety Statements

26-37-60

European Hazard Symbols

Irritant (Xi)

TSCA Listed

否

GHS Pictograms

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

GHS Precautionary statements

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

Physical Property

Hydrophobicity(logP)

0.963

Melting Point

229 - 231°C

Product Information

Purity

95%

98%

No Data Available

Click here to submit data

Molecule

ID:89091