Name: Name:Propanoic acid, 3-[4-(1,1-dimethylethyl)phenoxy]-
Brand: Angene
SKU: AG002M3Y
Rating: 90 (10 reviews)

Propanoic acid, 3-[4-(1,1-dimethylethyl)phenoxy]-

CAS No.:

23067-72-3

Catalog Number:

AG002M3Y

Molecular Formula:

C13H18O3

Molecular Weight:

222.2802

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Product Description

Catalog Number:

AG002M3Y

Chemical Name:

Propanoic acid, 3-[4-(1,1-dimethylethyl)phenoxy]-

CAS Number:

23067-72-3

Molecular Formula:

C13H18O3

Molecular Weight:

222.2802

MDL Number:

MFCD03147408

IUPAC Name:

3-(4-tert-butylphenoxy)propanoic acid

InChI:

InChI=1S/C13H18O3/c1-13(2,3)10-4-6-11(7-5-10)16-9-8-12(14)15/h4-7H,8-9H2,1-3H3,(H,14,15)

InChI Key:

MFWXGILWCBBIOC-UHFFFAOYSA-N

SMILES:

OC(=O)CCOc1ccc(cc1)C(C)(C)C

Properties

Complexity:

222

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

222.126g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

222.284g/mol

Monoisotopic Mass:

222.126g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

46.5A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

3.1

Literature

Title	Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.	Bioorganic & medicinal chemistry letters 20101101