CAS 857492-98-9|4-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)methyl]benzoic acid|4-[(3-oxo-2H-1,4-benzoxazin-4-yl)methyl]benzoic acid|4-(4-Carboxybenzyl)-2H-1,4-benzoxazin-3(4H)-one|4-((3-oxo-2H-ben...

General Information

Structure

Molecular Formula

C₁₆H₁₃NO₄

Molecular Mass

283.27872

Exact Mass

283.0844579

Charge

InChI

InChI=1S/C16H13NO4/c18-15-10-21-14-4-2-1-3-13(14)17(15)9-11-5-7-12(8-6-11)16(19)20/h1-8H,9-10H2,(H,19,20)

InChIKey

YVNJRPNQFNUCKP-UHFFFAOYSA-N

Canonic Smiles

O=C1COc2c(N1Cc1ccc(cc1)C(=O)O)cccc2

Isomeric Smiles

O1c2c(cccc2)N(Cc2ccc(cc2)C(=O)O)C(=O)C1

Calculated Properties

JChem

Acid pKa

4.0651507

H Acceptors

H Donor

LogD (pH = 5.5)

0.55369544

LogD (pH = 7.4)

-1.1197815

Log P

2.000736

Molar Refractivity

75.8098

Polarizability

28.930576

Polar Surface Area

66.84

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

4-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)methyl]benzoic acid

IUPAC Traditional name

4-[(3-oxo-2H-1,4-benzoxazin-4-yl)methyl]benzoic acid

Synonyms

4-(4-Carboxybenzyl)-2H-1,4-benzoxazin-3(4H)-one4-((3-oxo-2H-benzo[b][1,4]oxazin-4(3H)-yl)methyl)benzoic acid4-[(3-Oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)methyl]benzoic acid4-[(2,3-二氢-3-羰基-4H-1,4-苯并嗪-4-基)甲基]苯甲酸4-[(2,3-Dihydro-3-oxo-4H-1,4-benzoxazin-4-yl)methyl]benzoic acid

Names and Identifiers

Registration numbers

MDL Number

PubChem SID

PubChem CID

CAS Number

Registration numbers

Properties