Statil 10mM * 1mL in DMSO

CAT: 0628-A22132-10mM-DSize: 10 mM x 1mL in DMSODry Ice: NoHazardous: No

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CAT#:0628-A22132-10mM-DSize:10 mM x 1mL in DMSO

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CAS Number

72702-95-5

Chemical Information

Ponalrestat

2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxo-1-phthalazinyl]acetic acid is a member of phthalazines.

CAS Number	72702-95-5
PubChem CID	5278
IUPAC Name	2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acid
Molecular Formula	C17H12BrFN2O3
Molecular Weight	391.2
XLogP	3.2
Topological Polar Surface Area	70
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	24
Formal Charge	0
Complexity	542

SMILES

C1=CC=C2C(=C1)C(=NN(C2=O)CC3=C(C=C(C=C3)Br)F)CC(=O)O

InChI

InChI=1S/C17H12BrFN2O3/c18-11-6-5-10(14(19)7-11)9-21-17(24)13-4-2-1-3-12(13)15(20-21)8-16(22)23/h1-7H,8-9H2,(H,22,23)

InChIKey

LKBFFDOJUKLQNY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 72702-95-5

CID: 5278

Formula: C17H12BrFN2O3

MW: 391.2

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	391.2
XLogP3	3.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	390.00153
Monoisotopic Mass	390.00153
Topological Polar Surface Area	70 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	542
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
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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