PD 0325901

CAT: 0498-bs-75593C-03Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0498-bs-75593C-03Size:25 mg

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CAS Number

391210-10-9

Conjugation

Unconjugated

Purity

>98% (HPLC)

Buffer

Solid

Solubility

Soluble in DMSO (20mg/ml) or ethanol (15mg/ml) .

Smiles

FC1=CC=C(C(NOC[C@H](O)CO)=O)C(NC2=CC=C(I)C=C2F)=C1F

Molecular Formula

C16H14F3IN2O4

Molecular Weight

482.2

Storage Conditions

Stable for 2 years after receipt when stored at -20°C.

Appearance

White to off-white solid.

Chemical Information

N-((2R)-2,3-Dihydroxypropoxy)-3,4-difluoro-2-((2-fluoro-4-iodophenyl)amino)benzamide

PD 0325901 is a hydroxamic acid ester that is benzhydroxamic acid (N-hydroxybenzamide) in which the hydroxamic acid group has been converted to the corresponding 2,3-dihydroxypropyl ester and in which the benzene ring has been substituted at position 2 by a (2-fluoro-4-iodophenyl)amino group and at positions 3 and 4 by fluorines (the R enantiomer). It has a role as an antineoplastic agent and an EC 2.7.12.2 (mitogen-activated protein kinase kinase) inhibitor. It is a member of propane-1,2-diols, an organoiodine compound, a difluorobenzene, a secondary amino compound, a hydroxamic acid ester and a member of monofluorobenzenes.

CAS Number	391210-10-9
PubChem CID	9826528
IUPAC Name	N-[(2R)-2,3-dihydroxypropoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
Molecular Formula	C16H14F3IN2O4
Molecular Weight	482.19
XLogP	3
Topological Polar Surface Area	90.8
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Heavy Atom Count	26
Formal Charge	0
Complexity	465

SMILES

C1=CC(=C(C=C1I)F)NC2=C(C=CC(=C2F)F)C(=O)NOC[C@@H](CO)O

InChI

InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1

InChIKey

SUDAHWBOROXANE-SECBINFHSA-N

Chemical Structure

2D Structure

CAS: 391210-10-9

CID: 9826528

Formula: C16H14F3IN2O4

MW: 482.19

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	482.19
XLogP3	3
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	481.99504
Monoisotopic Mass	481.99504
Topological Polar Surface Area	90.8 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	465
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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PD 0325901

Chemical Information

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