CAS 26494-58-6|2-(6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetic acid|4-(Carboxymethyl)-6-chloro-2H-1,4-benzoxazin-3(4H)-one|(6-chloro-3-oxo-2H-1,4-benzoxazin-4-yl)acetic acid|(6-Chloro-3-...

General Information

Structure

Molecular Formula

C₁₀H₈ClNO₄

Molecular Mass

241.62782

Exact Mass

241.01418542

Charge

InChI

InChI=1S/C10H8ClNO4/c11-6-1-2-8-7(3-6)12(4-10(14)15)9(13)5-16-8/h1-3H,4-5H2,(H,14,15)

InChIKey

CFZFARSJRUJYDY-UHFFFAOYSA-N

Canonic Smiles

OC(=O)CN1C(=O)COc2c1cc(Cl)cc2

Isomeric Smiles

c12c(OCC(=O)N1CC(=O)O)ccc(c2)Cl

Calculated Properties

JChem

Acid pKa

3.256047

H Acceptors

H Donor

LogD (pH = 5.5)

-1.5237736

LogD (pH = 7.4)

-2.7343376

Log P

0.700708

Molar Refractivity

54.8304

Polarizability

21.39454

Polar Surface Area

66.84

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

2-(6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetic acid

Synonyms

4-(Carboxymethyl)-6-chloro-2H-1,4-benzoxazin-3(4H)-one(6-Chloro-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-acetic acid2-(6-chloro-3-oxo-2H-benzo[b][1,4]oxazin-4(3H)-yl)acetic acid(6-Chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetic acid6-氯-2,3-二氢-1,4-苯并噁嗪-3-酮-4-乙酸6-Chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazine-4-acetic acid2-(6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetic acid

IUPAC Traditional name

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

Names and Identifiers

Registration numbers

MDL Number

PubChem SID

PubChem CID

CAS Number

Registration numbers

Properties

Product Information

Purity

95%

96%

Physical Property

Hydrophobicity(logP)

1.803

Melting Point

191 - 193°C

Properties

Related Proteins

No Data Available

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

IUPAC name

2-(6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetic acid

Synonyms

IUPAC Traditional name

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

Registration numbers

MDL Number

PubChem SID

PubChem CID

CAS Number

Properties

Product Information

Purity

95%

96%

Physical Property

Hydrophobicity(logP)

1.803

Melting Point

191 - 193°C

References

PubChem Literature

No Data Available

Click here to submit data

Bioactivity

PubChem BioAssay

Molecule

ID:17282