CAS 1991-52-2 | Phenol, 2,5-bis(1,1-dimethylethyl)-4-methoxy- | CAS Number 1991-52-2

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1991-52-2 | Phenol, 2,5-bis(1,1-dimethylethyl)-4-methoxy-

CAS No: 1991-52-2 Catalog No: AG002BWE MDL No:MFCD00274238

Product Description

Catalog Number:

AG002BWE

Chemical Name:

Phenol, 2,5-bis(1,1-dimethylethyl)-4-methoxy-

CAS Number:

1991-52-2

Molecular Formula:

C15H24O2

Molecular Weight:

236.3499

MDL Number:

MFCD00274238

IUPAC Name:

2,5-ditert-butyl-4-methoxyphenol

InChI:

InChI=1S/C15H24O2/c1-14(2,3)10-9-13(17-7)11(8-12(10)16)15(4,5)6/h8-9,16H,1-7H3

InChI Key:

FLLRQABPKFCXSO-UHFFFAOYSA-N

SMILES:

COc1cc(c(cc1C(C)(C)C)O)C(C)(C)C

EC Number:

217-873-0

UNII:

593E9T2MWH

Properties

Complexity:

247

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

236.178g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

236.355g/mol

Monoisotopic Mass:

236.178g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

29.5A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

4.9

Literature

Title	Journal
Discovery of novel SERCA inhibitors by virtual screening of a large compound library.	European journal of medicinal chemistry 20110501
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.	Bioorganic & medicinal chemistry letters 20101101